data_FAD
#
_chem_comp.id FAD
_chem_comp.name 'FLAVIN-ADENINE DINUCLEOTIDE'
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula 'C27 H33 N9 O15 P2'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2024-09-27
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 785.550
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code FAD
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1B4V
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site EBI
_chem_comp.pdbx_pcm Y
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
FAD PA AP P 0 1 N N R N N N 21.838 0.805 23.170 -1.648 -0.629 -3.229 PA FAD 1
FAD O1A AO1 O 0 1 N N N N N N 21.303 -0.519 22.722 -3.035 -1.088 -2.992 O1A FAD 2
FAD O2A AO2 O 0 1 N N N N N N 21.242 1.938 22.745 -0.678 -1.906 -3.378 O2A FAD 3
FAD O5B AO5* O 0 1 N N N N N N 21.519 0.682 24.644 -1.595 0.245 -4.580 O5B FAD 4
FAD C5B AC5* C 0 1 N N N N N N 21.897 1.643 25.685 -2.036 -0.605 -5.640 C5B FAD 5
FAD C4B AC4* C 0 1 N N R N N N 20.997 1.330 26.945 -2.009 0.169 -6.959 C4B FAD 6
FAD O4B AO4* O 0 1 N N N N N N 21.460 2.224 28.053 -0.665 0.583 -7.256 O4B FAD 7
FAD C3B AC3* C 0 1 N N S N N N 19.460 1.622 26.806 -2.476 -0.741 -8.111 C3B FAD 8
FAD O3B AO3* O 0 1 N N N N N N 18.671 0.579 27.290 -3.639 -0.203 -8.744 O3B FAD 9
FAD C2B AC2* C 0 1 N N R N N N 19.298 2.973 27.574 -1.277 -0.748 -9.095 C2B FAD 10
FAD O2B AO2* O 0 1 N N N N N N 18.004 3.122 28.103 -1.728 -0.672 -10.449 O2B FAD 11
FAD C1B AC1* C 0 1 N N R N N N 20.276 2.783 28.699 -0.518 0.541 -8.692 C1B FAD 12
FAD N9A AN9 N 0 1 Y N N N N N 20.801 4.020 29.267 0.895 0.449 -9.063 N9A FAD 13
FAD C8A AC8 C 0 1 Y N N N N N 21.154 5.153 28.575 1.889 -0.118 -8.322 C8A FAD 14
FAD N7A AN7 N 0 1 Y N N N N N 21.668 6.097 29.360 3.023 -0.024 -8.953 N7A FAD 15
FAD C5A AC5 C 0 1 Y N N N N N 21.563 5.585 30.631 2.830 0.606 -10.136 C5A FAD 16
FAD C6A AC6 C 0 1 Y N N N N N 21.927 6.147 31.932 3.663 0.979 -11.205 C6A FAD 17
FAD N6A AN6 N 0 1 N N N N N N 22.352 7.373 32.098 5.018 0.698 -11.178 N6A FAD 18
FAD N1A AN1 N 0 1 Y N N N N N 21.585 5.362 32.997 3.119 1.607 -12.242 N1A FAD 19
FAD C2A AC2 C 0 1 Y N N N N N 21.028 4.127 32.847 1.827 1.878 -12.277 C2A FAD 20
FAD N3A AN3 N 0 1 Y N N N N N 20.758 3.492 31.695 1.010 1.549 -11.299 N3A FAD 21
FAD C4A AC4 C 0 1 Y N N N N N 21.094 4.244 30.607 1.462 0.914 -10.223 C4A FAD 22
FAD N1 N1 N 0 1 N N N N N N 21.113 -2.231 14.334 -1.933 0.360 8.321 N1 FAD 23
FAD C2 C2 C 0 1 N N N N N N 21.370 -3.317 13.619 -2.802 1.033 9.070 C2 FAD 24
FAD O2 O2 O 0 1 N N N N N N 22.472 -3.795 13.558 -3.970 1.043 8.721 O2 FAD 25
FAD N3 N3 N 0 1 N N N N N N 20.335 -4.062 12.992 -2.474 1.701 10.185 N3 FAD 26
FAD C4 C4 C 0 1 N N N N N N 19.064 -3.545 12.870 -1.197 1.734 10.634 C4 FAD 27
FAD O4 O4 O 0 1 N N N N N N 18.201 -4.199 12.324 -0.897 2.340 11.644 O4 FAD 28
FAD C4X C4A C 0 1 N N N N N N 18.842 -2.220 13.431 -0.184 1.003 9.842 C4X FAD 29
FAD N5 N5 N 0 1 N N N N N N 17.621 -1.643 13.324 1.078 0.968 10.185 N5 FAD 30
FAD C5X C5A C 0 1 Y N N N N N 17.401 -0.507 14.054 1.969 0.295 9.446 C5X FAD 31
FAD C6 C6 C 0 1 Y N N N N N 16.092 0.030 14.034 3.324 0.270 9.833 C6 FAD 32
FAD C7 C7 C 0 1 Y N N N N N 15.729 1.049 14.879 4.232 -0.412 9.082 C7 FAD 33
FAD C7M C7M C 0 1 N N N N N N 14.319 1.587 14.859 5.679 -0.434 9.502 C7M FAD 34
FAD C8 C8 C 0 1 Y N N N N N 16.666 1.547 15.852 3.841 -1.085 7.930 C8 FAD 35
FAD C8M C8M C 0 1 N N N N N N 16.334 2.718 16.739 4.866 -1.832 7.116 C8M FAD 36
FAD C9 C9 C 0 1 Y N N N N N 17.942 0.981 15.928 2.523 -1.082 7.529 C9 FAD 37
FAD C9A C9A C 0 1 Y N N N N N 18.331 0.020 14.992 1.572 -0.393 8.278 C9A FAD 38
FAD N10 N10 N 0 1 N N N N N N 19.633 -0.566 14.994 0.253 -0.382 7.877 N10 FAD 39
FAD C10 C10 C 0 1 N N N N N N 19.892 -1.653 14.271 -0.649 0.301 8.634 C10 FAD 40
FAD "C1'" C1* C 0 1 N N N N N N 20.685 0.069 15.813 -0.168 -1.093 6.668 "C1'" FAD 41
FAD "C2'" C2* C 0 1 N N S N N N 21.054 -0.797 17.045 -0.070 -0.153 5.464 "C2'" FAD 42
FAD "O2'" O2* O 0 1 N N N N N N 19.858 -1.073 17.768 -0.919 0.977 5.673 "O2'" FAD 43
FAD "C3'" C3* C 0 1 N N S N N N 21.986 0.046 17.903 -0.511 -0.895 4.201 "C3'" FAD 44
FAD "O3'" O3* O 0 1 N N N N N N 23.172 0.294 17.145 0.337 -2.026 3.992 "O3'" FAD 45
FAD "C4'" C4* C 0 1 N N R N N N 22.378 -0.732 19.167 -0.413 0.044 2.997 "C4'" FAD 46
FAD "O4'" O4* O 0 1 N N N N N N 21.231 -1.036 19.962 -1.262 1.174 3.206 "O4'" FAD 47
FAD "C5'" C5* C 0 1 N N N N N N 23.375 0.117 19.918 -0.854 -0.697 1.734 "C5'" FAD 48
FAD "O5'" O5* O 0 1 N N N N N N 23.884 -0.652 21.183 -0.763 0.179 0.610 "O5'" FAD 49
FAD P P P 0 1 N N R N N N 24.507 0.103 22.345 -1.239 -0.662 -0.677 P FAD 50
FAD O1P O1P O 0 1 N N N N N N 24.982 -0.991 23.309 -0.354 -1.835 -0.853 O1P FAD 51
FAD O2P O2P O 0 1 N N N N N N 25.437 1.054 21.950 -2.754 -1.160 -0.462 O2P FAD 52
FAD O3P O3P O 0 1 N N N N N N 23.473 0.866 23.032 -1.161 0.270 -1.987 O3P FAD 53
FAD HOA2 2HOA H 0 0 N N N N N N 21.581 2.778 23.029 0.212 -1.564 -3.531 HOA2 FAD 54
FAD H51A AH51 H 0 0 N N N N N N 22.988 1.637 25.912 -1.374 -1.468 -5.712 H51A FAD 55
FAD H52A AH52 H 0 0 N N N N N N 21.828 2.704 25.349 -3.052 -0.942 -5.437 H52A FAD 56
FAD H4B AH4* H 0 1 N N N N N N 21.108 0.232 27.108 -2.659 1.041 -6.890 H4B FAD 57
FAD H3B AH3* H 0 1 N N N N N N 19.108 1.700 25.750 -2.674 -1.748 -7.744 H3B FAD 58
FAD HO3A AHO3 H 0 0 N N N N N N 17.741 0.755 27.205 -3.845 -0.782 -9.490 HO3A FAD 59
FAD H2B AH2* H 0 1 N N N N N N 19.466 3.869 26.932 -0.653 -1.630 -8.944 H2B FAD 60
FAD HO2A AHO2 H 0 0 N N N N N N 17.905 3.943 28.570 -2.190 -1.501 -10.636 HO2A FAD 61
FAD H1B AH1* H 0 1 N N N N N N 19.760 2.196 29.494 -0.978 1.416 -9.150 H1B FAD 62
FAD H8A AH8 H 0 1 N N N N N N 21.035 5.292 27.487 1.754 -0.577 -7.354 H8A FAD 63
FAD H61A AH61 H 0 0 N N N N N N 22.605 7.764 33.004 5.582 0.960 -11.922 H61A FAD 64
FAD H62A AH62 H 0 0 N N N N N N 21.653 7.992 31.686 5.403 0.239 -10.415 H62A FAD 65
FAD H2A AH2 H 0 1 N N N N N N 20.764 3.576 33.766 1.427 2.391 -13.139 H2A FAD 66
FAD HN3 HN3 H 0 1 N N N N N N 20.509 -4.995 12.618 -3.164 2.169 10.679 HN3 FAD 67
FAD H6 H6 H 0 1 N N N N N N 15.330 -0.358 13.337 3.641 0.792 10.723 H6 FAD 68
FAD HM71 1HM7 H 0 0 N N N N N N 14.024 2.414 15.545 5.853 -1.285 10.162 HM71 FAD 69
FAD HM72 2HM7 H 0 0 N N N N N N 14.074 1.892 13.815 6.313 -0.523 8.620 HM72 FAD 70
FAD HM73 3HM7 H 0 0 N N N N N N 13.616 0.735 15.013 5.919 0.488 10.030 HM73 FAD 71
FAD HM81 1HM8 H 0 0 N N N N N N 17.059 3.103 17.492 5.285 -1.167 6.361 HM81 FAD 72
FAD HM82 2HM8 H 0 0 N N N N N N 16.034 3.569 16.084 5.662 -2.185 7.772 HM82 FAD 73
FAD HM83 3HM8 H 0 0 N N N N N N 15.380 2.487 17.268 4.393 -2.684 6.628 HM83 FAD 74
FAD H9 H9 H 0 1 N N N N N N 18.639 1.291 16.723 2.228 -1.609 6.634 H9 FAD 75
FAD "H1'1" 1H1* H 0 0 N N N N N N 21.585 0.310 15.201 0.478 -1.955 6.508 "H1'1" FAD 76
FAD "H1'2" 2H1* H 0 0 N N N N N N 20.396 1.103 16.114 -1.198 -1.428 6.784 "H1'2" FAD 77
FAD "H2'" H2* H 0 1 N N N N N N 21.540 -1.757 16.755 0.959 0.182 5.348 "H2'" FAD 78
FAD "HO2'" *HO2 H 0 0 N N N N N N 20.084 -1.603 18.522 -1.819 0.637 5.771 "HO2'" FAD 79
FAD "H3'" H3* H 0 1 N N N N N N 21.479 0.996 18.193 -1.541 -1.231 4.317 "H3'" FAD 80
FAD "HO3'" *HO3 H 0 0 N N N N N N 23.753 0.820 17.680 1.237 -1.686 3.894 "HO3'" FAD 81
FAD "H4'" H4* H 0 1 N N N N N N 22.834 -1.714 18.902 0.616 0.379 2.881 "H4'" FAD 82
FAD "HO4'" *HO4 H 0 0 N N N N N N 21.473 -1.517 20.744 -2.162 0.834 3.304 "HO4'" FAD 83
FAD "H5'1" 1H5* H 0 0 N N N N N N 24.215 0.451 19.265 -0.207 -1.560 1.575 "H5'1" FAD 84
FAD "H5'2" 2H5* H 0 0 N N N N N N 22.960 1.119 20.176 -1.884 -1.033 1.850 "H5'2" FAD 85
FAD HOP2 2HOP H 0 0 N N N N N N 25.826 1.526 22.676 -3.296 -0.367 -0.351 HOP2 FAD 86
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
FAD PA O1A DOUB N N 1
FAD PA O2A SING N N 2
FAD PA O5B SING N N 3
FAD PA O3P SING N N 4
FAD O2A HOA2 SING N N 5
FAD O5B C5B SING N N 6
FAD C5B C4B SING N N 7
FAD C5B H51A SING N N 8
FAD C5B H52A SING N N 9
FAD C4B O4B SING N N 10
FAD C4B C3B SING N N 11
FAD C4B H4B SING N N 12
FAD O4B C1B SING N N 13
FAD C3B O3B SING N N 14
FAD C3B C2B SING N N 15
FAD C3B H3B SING N N 16
FAD O3B HO3A SING N N 17
FAD C2B O2B SING N N 18
FAD C2B C1B SING N N 19
FAD C2B H2B SING N N 20
FAD O2B HO2A SING N N 21
FAD C1B N9A SING N N 22
FAD C1B H1B SING N N 23
FAD N9A C8A SING Y N 24
FAD N9A C4A SING Y N 25
FAD C8A N7A DOUB Y N 26
FAD C8A H8A SING N N 27
FAD N7A C5A SING Y N 28
FAD C5A C6A SING Y N 29
FAD C5A C4A DOUB Y N 30
FAD C6A N6A SING N N 31
FAD C6A N1A DOUB Y N 32
FAD N6A H61A SING N N 33
FAD N6A H62A SING N N 34
FAD N1A C2A SING Y N 35
FAD C2A N3A DOUB Y N 36
FAD C2A H2A SING N N 37
FAD N3A C4A SING Y N 38
FAD N1 C2 SING N N 39
FAD N1 C10 DOUB N N 40
FAD C2 O2 DOUB N N 41
FAD C2 N3 SING N N 42
FAD N3 C4 SING N N 43
FAD N3 HN3 SING N N 44
FAD C4 O4 DOUB N N 45
FAD C4 C4X SING N N 46
FAD C4X N5 DOUB N N 47
FAD C4X C10 SING N N 48
FAD N5 C5X SING N N 49
FAD C5X C6 DOUB Y N 50
FAD C5X C9A SING Y N 51
FAD C6 C7 SING Y N 52
FAD C6 H6 SING N N 53
FAD C7 C7M SING N N 54
FAD C7 C8 DOUB Y N 55
FAD C7M HM71 SING N N 56
FAD C7M HM72 SING N N 57
FAD C7M HM73 SING N N 58
FAD C8 C8M SING N N 59
FAD C8 C9 SING Y N 60
FAD C8M HM81 SING N N 61
FAD C8M HM82 SING N N 62
FAD C8M HM83 SING N N 63
FAD C9 C9A DOUB Y N 64
FAD C9 H9 SING N N 65
FAD C9A N10 SING N N 66
FAD N10 C10 SING N N 67
FAD N10 "C1'" SING N N 68
FAD "C1'" "C2'" SING N N 69
FAD "C1'" "H1'1" SING N N 70
FAD "C1'" "H1'2" SING N N 71
FAD "C2'" "O2'" SING N N 72
FAD "C2'" "C3'" SING N N 73
FAD "C2'" "H2'" SING N N 74
FAD "O2'" "HO2'" SING N N 75
FAD "C3'" "O3'" SING N N 76
FAD "C3'" "C4'" SING N N 77
FAD "C3'" "H3'" SING N N 78
FAD "O3'" "HO3'" SING N N 79
FAD "C4'" "O4'" SING N N 80
FAD "C4'" "C5'" SING N N 81
FAD "C4'" "H4'" SING N N 82
FAD "O4'" "HO4'" SING N N 83
FAD "C5'" "O5'" SING N N 84
FAD "C5'" "H5'1" SING N N 85
FAD "C5'" "H5'2" SING N N 86
FAD "O5'" P SING N N 87
FAD P O1P DOUB N N 88
FAD P O2P SING N N 89
FAD P O3P SING N N 90
FAD O2P HOP2 SING N N 91
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
FAD SMILES ACDLabs 10.04 'O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C'
FAD SMILES_CANONICAL CACTVS 3.341 'Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C'
FAD SMILES CACTVS 3.341 'Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C'
FAD SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O'
FAD SMILES 'OpenEye OEToolkits' 1.5.0 'Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O'
FAD InChI InChI 1.03 'InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1'
FAD InChIKey InChI 1.03 VWWQXMAJTJZDQX-UYBVJOGSSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
FAD 'SYSTEMATIC NAME' ACDLabs 10.04 '[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)'
FAD 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate'
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FAD 'Create component' 1999-07-08 EBI
FAD 'Modify descriptor' 2011-06-04 RCSB
FAD 'Modify PCM' 2024-09-27 PDBE
#
loop_
_pdbx_chem_comp_pcm.pcm_id
_pdbx_chem_comp_pcm.comp_id
_pdbx_chem_comp_pcm.modified_residue_id
_pdbx_chem_comp_pcm.type
_pdbx_chem_comp_pcm.category
_pdbx_chem_comp_pcm.position
_pdbx_chem_comp_pcm.polypeptide_position
_pdbx_chem_comp_pcm.comp_id_linking_atom
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession
1 FAD TYR None Flavin 'Amino-acid side chain' 'Any position' C8M OH PTM-0231 ?
2 FAD HIS None Flavin 'Amino-acid side chain' 'Any position' C8M ND1 PTM-0258 ?
3 FAD CYS None Flavin 'Amino-acid side chain' 'Any position' C8M SG PTM-0272 ?
4 FAD HIS None Flavin 'Amino-acid side chain' 'Any position' C8M NE2 PTM-0288 ?
5 FAD MET None Flavin 'Amino-acid side chain' 'Any position' N5 CE ? ?
6 FAD ARG None Flavin 'Amino-acid side chain' 'Any position' "O2'" NH2 ? ?
7 FAD ASP None Flavin 'Amino-acid side chain' 'Any position' C8M OD1 ? ?
8 FAD CYS None Flavin 'Amino-acid side chain' 'Any position' C4X SG ? ?
9 FAD CYS None Flavin 'Amino-acid side chain' 'Any position' C6 SG ? ?
10 FAD GLN None Flavin 'Amino-acid side chain' 'Any position' C6A NE2 ? ?
11 FAD LYX None Flavin 'Amino-acid side chain' 'Any position' N5 C22 ? ?
#
_pdbe_chem_comp_drugbank_details.comp_id FAD
_pdbe_chem_comp_drugbank_details.drugbank_id DB03147
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Flavin adenine dinucleotide'
_pdbe_chem_comp_drugbank_details.description
'A condensation product of riboflavin and adenosine diphosphate. The coenzyme of various aerobic dehydrogenases, e.g., D-amino acid oxidase and L-amino acid oxidase. (Lehninger, Principles of Biochemistry, 1982, p972) Flavin adenine dinucleotide is approved for use in Japan under the trade name Adeflavin as an ophthalmic treatment for vitamin B2 deficiency.'
_pdbe_chem_comp_drugbank_details.cas_number 146-14-5
_pdbe_chem_comp_drugbank_details.mechanism_of_action ?
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
FAD "Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine" DrugBank ?
FAD "adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]" DrugBank ?
FAD FAD DrugBank ?
FAD 'Flavin adenine dinucleotide' DrugBank ?
FAD 'Flavin-Adenine Dinucleotide' DrugBank ?
FAD 'Flavine adenine dinucleotide' DrugBank ?
FAD "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" DrugBank ?
FAD "Riboflavin 5'-adenosine diphosphate" DrugBank ?
FAD Adeflavin DrugBank 'International brand'
FAD Flaziren DrugBank 'International brand'
#
_pdbe_chem_comp_drugbank_classification.comp_id FAD
_pdbe_chem_comp_drugbank_classification.drugbank_id DB03147
_pdbe_chem_comp_drugbank_classification.parent 'Flavin nucleotides'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Flavin nucleotides'
_pdbe_chem_comp_drugbank_classification.superclass 'Nucleosides, nucleotides, and analogues'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.'
#
loop_
_pdbe_chem_comp_drugbank_targets.comp_id
_pdbe_chem_comp_drugbank_targets.drugbank_id
_pdbe_chem_comp_drugbank_targets.name
_pdbe_chem_comp_drugbank_targets.organism
_pdbe_chem_comp_drugbank_targets.uniprot_id
_pdbe_chem_comp_drugbank_targets.pharmacologically_active
_pdbe_chem_comp_drugbank_targets.ordinal
FAD DB03147 'Ribosyldihydronicotinamide dehydrogenase [quinone]' Humans P16083 yes 1
FAD DB03147 'Nitric oxide synthase 1' Humans P29475 yes 2
FAD DB03147 'Dihydropyrimidine dehydrogenase [NADP(+)]' Humans Q12882 yes 3
FAD DB03147 'Xanthine dehydrogenase/oxidase' Humans P47989 yes 4
FAD DB03147 'Glutathione reductase, mitochondrial' Humans P00390 yes 5
FAD DB03147 'NAD(P)H dehydrogenase [quinone] 1' Humans P15559 yes 6
FAD DB03147 'Amine oxidase [flavin-containing] A' Humans P21397 yes 7
FAD DB03147 'Thioredoxin reductase 1, cytoplasmic' Humans Q16881 yes 8
FAD DB03147 'Amine oxidase [flavin-containing] B' Humans P27338 yes 9
FAD DB03147 'NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 9, mitochondrial' Humans Q16795 unknown 10
FAD DB03147 'p-hydroxybenzoate hydroxylase' 'Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)' P20586 unknown 11
FAD DB03147 'p-hydroxybenzoate hydroxylase' 'Pseudomonas fluorescens' P00438 unknown 12
FAD DB03147 'Fumarate reductase flavoprotein subunit' 'Shewanella oneidensis (strain MR-1)' P83223 unknown 13
FAD DB03147 'ERO1-like protein beta' Humans Q86YB8 unknown 14
FAD DB03147 'NADPH-ferredoxin reductase FprA' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' P9WIQ3 unknown 15
FAD DB03147 'NADH-cytochrome b5 reductase 3' Humans P00387 unknown 16
FAD DB03147 'Cholesterol oxidase' 'Streptomyces sp. (strain SA-COO)' P12676 unknown 17
FAD DB03147 'Thymidylate synthase ThyX' 'Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)' Q9WYT0 unknown 18
FAD DB03147 'Pyruvate oxidase' 'Lactobacillus plantarum (strain ATCC BAA-793 / NCIMB 8826 / WCFS1)' P37063 unknown 19
FAD DB03147 'Glutathione reductase' 'Escherichia coli (strain K12)' P06715 unknown 20
FAD DB03147 'Monomeric sarcosine oxidase' 'Bacillus sp. (strain B-0618)' P40859 unknown 21
FAD DB03147 'Trypanothione reductase' 'Trypanosoma cruzi' P28593 unknown 22
FAD DB03147 'Isovaleryl-CoA dehydrogenase, mitochondrial' Humans P26440 unknown 23
FAD DB03147 'Cholesterol oxidase' 'Brevibacterium sterolicum' P22637 unknown 24
FAD DB03147 'D-lactate dehydrogenase' 'Escherichia coli (strain K12)' P06149 unknown 25
FAD DB03147 'Isobutyryl-CoA dehydrogenase, mitochondrial' Humans Q9UKU7 unknown 26
FAD DB03147 'Apoptosis-inducing factor 1, mitochondrial' Humans O95831 unknown 27
FAD DB03147 'UDP-galactopyranose mutase' 'Escherichia coli (strain K12)' P37747 unknown 28
FAD DB03147 Flavohemoprotein 'Cupriavidus necator (strain ATCC 17699 / H16 / DSM 428 / Stanier 337)' P39662 unknown 29
FAD DB03147 'Glycine oxidase' 'Bacillus subtilis (strain 168)' O31616 unknown 30
FAD DB03147 'NADPH--cytochrome P450 reductase' Humans P16435 unknown 31
FAD DB03147 'Glutaryl-CoA dehydrogenase, mitochondrial' Humans Q92947 unknown 32
FAD DB03147 'Medium-chain specific acyl-CoA dehydrogenase, mitochondrial' Humans P11310 unknown 33
FAD DB03147 'D-amino-acid oxidase' Humans P14920 unknown 34
FAD DB03147 'Bifunctional protein PutA' 'Escherichia coli (strain K12)' P09546 unknown 35
FAD DB03147 'Deoxyribodipyrimidine photo-lyase' 'Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)' P61497 unknown 36
FAD DB03147 'Short-chain specific acyl-CoA dehydrogenase, mitochondrial' Humans P16219 unknown 37
FAD DB03147 'L-amino-acid oxidase' Humans Q96RQ9 unknown 38
FAD DB03147 '2,4-dienoyl-CoA reductase [NADPH]' 'Escherichia coli (strain K12)' P42593 unknown 39
FAD DB03147 '2-oxopropyl-CoM reductase, carboxylating' 'Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2)' Q56839 unknown 40
FAD DB03147 'Fumarate reductase flavoprotein subunit' 'Shewanella frigidimarina' P0C278 unknown 41
FAD DB03147 'Thioredoxin reductase' 'Escherichia coli (strain K12)' P0A9P4 unknown 42
FAD DB03147 '5,10-methylenetetrahydrofolate reductase' 'Escherichia coli (strain K12)' P0AEZ1 unknown 43
FAD DB03147 'Dimethylglycine oxidase' 'Arthrobacter globiformis' Q9AGP8 unknown 44
FAD DB03147 'NADH peroxidase' 'Enterococcus faecalis (strain ATCC 700802 / V583)' P37062 unknown 45
FAD DB03147 'Ferredoxin--NADP reductase' 'Nostoc sp. (strain ATCC 29151 / PCC 7119)' P21890 unknown 46
FAD DB03147 'Sulfite reductase [NADPH] flavoprotein alpha-component' 'Escherichia coli (strain K12)' P38038 unknown 47
FAD DB03147 'Ferredoxin--NADP reductase' 'Azotobacter vinelandii' Q44532 unknown 48
FAD DB03147 'Acyl-CoA dehydrogenase, short-chain specific' 'Megasphaera elsdenii' Q06319 unknown 49
FAD DB03147 'Ferredoxin reductase' 'Pseudomonas sp. (strain KKS102)' Q52437 unknown 50
FAD DB03147 'Dihydrolipoyl dehydrogenase' 'Azotobacter vinelandii' P18925 unknown 51
FAD DB03147 'Amine oxidase, flavin-containing protein' 'Pseudomonas syringae pv. tomato (strain DC3000)' Q888A4 unknown 52
FAD DB03147 'Deoxyribodipyrimidine photo-lyase' 'Escherichia coli (strain K12)' P00914 unknown 53
FAD DB03147 'Deoxyribodipyrimidine photo-lyase' 'Synechococcus sp. (strain ATCC 27144 / PCC 6301 / SAUG 1402/1)' P05327 unknown 54
FAD DB03147 'L-aspartate oxidase' 'Escherichia coli (strain K12)' P10902 unknown 55
FAD DB03147 'Cryptochrome DASH' 'Synechocystis sp. (strain PCC 6803 / Kazusa)' P77967 unknown 56
FAD DB03147 'Dihydrolipoyl dehydrogenase, mitochondrial' Humans P09622 unknown 57
FAD DB03147 'Fumarate reductase flavoprotein subunit' 'Shewanella frigidimarina (strain NCIMB 400)' Q9Z4P0 unknown 58
FAD DB03147 'NADH-cytochrome b5 reductase 1' Humans Q9UHQ9 unknown 59
FAD DB03147 Oxidoreductase 'Brevibacterium sterolicum' Q7SID9 unknown 60
FAD DB03147 'NADPH:adrenodoxin oxidoreductase, mitochondrial' Humans P22570 unknown 61
FAD DB03147 'Peroxisomal acyl-coenzyme A oxidase 1' Humans Q15067 unknown 62
FAD DB03147 'UDP-N-acetylenolpyruvoylglucosamine reductase' 'Escherichia coli (strain K12)' P08373 unknown 63
FAD DB03147 'FAD-linked sulfhydryl oxidase ALR' Humans P55789 unknown 64
FAD DB03147 'UDP-N-acetylenolpyruvoylglucosamine reductase' 'Staphylococcus aureus (strain MW2)' P61432 unknown 65
FAD DB03147 Flavohemoprotein 'Escherichia coli (strain K12)' P24232 unknown 66
FAD DB03147 'Phenol 2-hydroxylase component B' 'Geobacillus thermoglucosidasius' Q9LAG2 unknown 67
FAD DB03147 'Methylenetetrahydrofolate reductase' 'Thermus thermophilus' Q9RA47 unknown 68
FAD DB03147 'Putidaredoxin reductase' 'Pseudomonas putida' P16640 unknown 69
FAD DB03147 'NAD(P)H dehydrogenase (quinone)' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' P9WHH7 unknown 70
FAD DB03147 'UDP-galactopyranose mutase' 'Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)' P9WIQ1 unknown 71
FAD DB03147 '4-hydroxybutyryl-CoA dehydratase/vinylacetyl-CoA-Delta-isomerase' 'Clostridium aminobutyricum' P55792 unknown 72
FAD DB03147 '4-cresol dehydrogenase [hydroxylating] flavoprotein subunit' 'Pseudomonas putida' P09788 unknown 73
FAD DB03147 'Alkyl hydroperoxide reductase subunit F' 'Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)' P19480 unknown 74
FAD DB03147 'Dihydrolipoyl dehydrogenase' 'Neisseria meningitidis' Q51225 unknown 75
FAD DB03147 'Glutathione reductase' 'Plasmodium falciparum (isolate K1 / Thailand)' Q94655 unknown 76
FAD DB03147 'Phenylacetone monooxygenase' 'Thermobifida fusca (strain YX)' Q47PU3 unknown 77
FAD DB03147 'Benzoate 1,2-dioxygenase electron transfer component' 'Acinetobacter baylyi (strain ATCC 33305 / BD413 / ADP1)' P07771 unknown 78
FAD DB03147 'Putative acyl-CoA dehydrogenase' 'Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)' Q72JJ3 unknown 79
FAD DB03147 FkbI 'Streptomyces hygroscopicus subsp. ascomyceticus' Q9KIE5 unknown 80
FAD DB03147 'Dihydrolipoyl dehydrogenase' 'Pseudomonas putida' P09063 unknown 81
FAD DB03147 'Dihydrolipoyl dehydrogenase' 'Pseudomonas fluorescens' P14218 unknown 82
FAD DB03147 'Alkyl hydroperoxide reductase subunit F' 'Escherichia coli (strain K12)' P35340 unknown 83
FAD DB03147 'Ferredoxin--NADP reductase' 'Nostoc sp. (strain PCC 7120 / UTEX 2576)' P58558 unknown 84
FAD DB03147 'Ferredoxin--NADP reductase' 'Escherichia coli (strain K12)' P28861 unknown 85
FAD DB03147 'Mersacidin decarboxylase' 'Bacillus sp. (strain HIL-Y85/54728)' Q9RC23 unknown 86
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
FAD PA P 15.168 4.063 1
FAD O1A O 15.918 5.362 2
FAD O2A O 14.418 2.764 3
FAD O5B O 13.868 4.813 4
FAD C5B C 13.868 6.313 5
FAD C4B C 12.569 7.063 6
FAD O4B O 11.199 6.453 7
FAD C3B C 12.413 8.555 8
FAD O3B O 13.527 9.558 9
FAD C2B C 10.945 8.867 10
FAD O2B O 10.335 10.237 11
FAD C1B C 10.195 7.567 12
FAD N9A N 8.704 7.411 13
FAD C8A C 7.959 6.119 14
FAD N7A N 6.500 6.425 15
FAD C5A C 6.338 7.907 16
FAD C6A C 5.123 8.787 17
FAD N6A N 3.753 8.174 18
FAD N1A N 5.277 10.279 19
FAD C2A C 6.646 10.891 20
FAD N3A N 7.861 10.012 21
FAD C4A C 7.707 8.520 22
FAD N1 N 23.004 -6.385 23
FAD C2 C 24.363 -7.156 24
FAD O2 O 25.659 -6.401 25
FAD N3 N 24.363 -8.718 26
FAD C4 C 23.004 -9.489 27
FAD O4 O 22.986 -10.989 28
FAD C4X C 21.663 -8.687 29
FAD N5 N 20.364 -9.437 30
FAD C5X C 19.065 -8.687 31
FAD C6 C 17.724 -9.489 32
FAD C7 C 16.365 -8.718 33
FAD C7M C 15.069 -9.473 34
FAD C8 C 16.365 -7.156 35
FAD C8M C 15.069 -6.401 36
FAD C9 C 17.724 -6.385 37
FAD C9A C 19.065 -7.187 38
FAD N10 N 20.364 -6.437 39
FAD C10 C 21.663 -7.187 40
FAD "C1'" C 20.364 -4.937 41
FAD "C2'" C 19.065 -4.187 42
FAD "O2'" O 17.766 -4.937 43
FAD "C3'" C 19.065 -2.687 44
FAD "O3'" O 20.364 -1.937 45
FAD "C4'" C 17.766 -1.937 46
FAD "O4'" O 16.467 -2.687 47
FAD "C5'" C 17.766 -0.437 48
FAD "O5'" O 16.467 0.313 49
FAD P P 16.467 1.813 50
FAD O1P O 14.967 1.813 51
FAD O2P O 17.967 1.813 52
FAD O3P O 16.467 3.313 53
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
FAD PA O1A DOUBLE NONE 1
FAD PA O2A SINGLE BEGINWEDGE 2
FAD PA O5B SINGLE NONE 3
FAD PA O3P SINGLE NONE 4
FAD O5B C5B SINGLE NONE 5
FAD C4B C5B SINGLE BEGINWEDGE 6
FAD C4B O4B SINGLE NONE 7
FAD C4B C3B SINGLE NONE 8
FAD O4B C1B SINGLE NONE 9
FAD C3B O3B SINGLE BEGINDASH 10
FAD C3B C2B SINGLE NONE 11
FAD C2B O2B SINGLE BEGINDASH 12
FAD C2B C1B SINGLE NONE 13
FAD C1B N9A SINGLE BEGINWEDGE 14
FAD N9A C8A SINGLE NONE 15
FAD N9A C4A SINGLE NONE 16
FAD C8A N7A DOUBLE NONE 17
FAD N7A C5A SINGLE NONE 18
FAD C5A C6A SINGLE NONE 19
FAD C5A C4A DOUBLE NONE 20
FAD C6A N6A SINGLE NONE 21
FAD C6A N1A DOUBLE NONE 22
FAD N1A C2A SINGLE NONE 23
FAD C2A N3A DOUBLE NONE 24
FAD N3A C4A SINGLE NONE 25
FAD N1 C2 SINGLE NONE 26
FAD N1 C10 DOUBLE NONE 27
FAD C2 O2 DOUBLE NONE 28
FAD C2 N3 SINGLE NONE 29
FAD N3 C4 SINGLE NONE 30
FAD C4 O4 DOUBLE NONE 31
FAD C4 C4X SINGLE NONE 32
FAD C4X N5 DOUBLE NONE 33
FAD C4X C10 SINGLE NONE 34
FAD N5 C5X SINGLE NONE 35
FAD C5X C6 SINGLE NONE 36
FAD C5X C9A DOUBLE NONE 37
FAD C6 C7 DOUBLE NONE 38
FAD C7 C7M SINGLE NONE 39
FAD C7 C8 SINGLE NONE 40
FAD C8 C8M SINGLE NONE 41
FAD C8 C9 DOUBLE NONE 42
FAD C9 C9A SINGLE NONE 43
FAD C9A N10 SINGLE NONE 44
FAD N10 C10 SINGLE NONE 45
FAD N10 "C1'" SINGLE NONE 46
FAD "C1'" "C2'" SINGLE NONE 47
FAD "C2'" "O2'" SINGLE BEGINDASH 48
FAD "C2'" "C3'" SINGLE NONE 49
FAD "C3'" "O3'" SINGLE BEGINWEDGE 50
FAD "C3'" "C4'" SINGLE NONE 51
FAD "C4'" "O4'" SINGLE BEGINDASH 52
FAD "C4'" "C5'" SINGLE NONE 53
FAD "C5'" "O5'" SINGLE NONE 54
FAD "O5'" P SINGLE NONE 55
FAD P O1P DOUBLE NONE 56
FAD P O2P SINGLE BEGINWEDGE 57
FAD P O3P SINGLE NONE 58
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
FAD MurckoScaffold S1 scaffold 'O=c1nc2n(CCCCCO[PH](=O)O[PH](=O)OC[C@@H]3CC[C@H](n4cnc5cncnc54)O3)c3ccccc3nc-2c(=O)[nH]1' InChI=1S/C25H28N8O8P2/c34-24-21-23(30-25(35)31-24)32(19-7-3-2-6-17(19)29-21)10-4-1-5-11-38-42(36)41-43(37)39-13-16-8-9-20(40-16)33-15-28-18-12-26-14-27-22(18)33/h2-3,6-7,12,14-16,20,42-43H,1,4-5,8-11,13H2,(H,31,34,35)/t16-,20+/m0/s1 YAZXWXVECAVPHB-OXJNMPFZSA-N
FAD adenine F1 fragment 'Nc1ncnc2nc[nH]c12' InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N
FAD imidazole F2 fragment 'c1c[nH]cn1' InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) RAXXELZNTBOGNW-UHFFFAOYSA-N
FAD phenyl F3 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
FAD phosphate F4 fragment O=P(O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N
FAD purine F5 fragment 'c1ncc2[nH]cnc2n1' InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N
FAD pyrimidine F6 fragment c1cncnc1 InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H CZPWVGJYEJSRLH-UHFFFAOYSA-N
FAD ribose F7 fragment OCC1OCC(O)C1O InChI=1S/C5H10O4/c6-1-4-5(8)3(7)2-9-4/h3-8H,1-2H2 KZVAAIRBJJYZOW-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
FAD PA S1 1
FAD O1A S1 1
FAD O5B S1 1
FAD C5B S1 1
FAD C4B S1 1
FAD O4B S1 1
FAD C3B S1 1
FAD C2B S1 1
FAD C1B S1 1
FAD N9A S1 1
FAD C8A S1 1
FAD N7A S1 1
FAD C5A S1 1
FAD C6A S1 1
FAD N1A S1 1
FAD C2A S1 1
FAD N3A S1 1
FAD C4A S1 1
FAD N1 S1 1
FAD C2 S1 1
FAD O2 S1 1
FAD N3 S1 1
FAD C4 S1 1
FAD O4 S1 1
FAD C4X S1 1
FAD N5 S1 1
FAD C5X S1 1
FAD C6 S1 1
FAD C7 S1 1
FAD C8 S1 1
FAD C9 S1 1
FAD C9A S1 1
FAD N10 S1 1
FAD C10 S1 1
FAD "C1'" S1 1
FAD "C2'" S1 1
FAD "C3'" S1 1
FAD "C4'" S1 1
FAD "C5'" S1 1
FAD "O5'" S1 1
FAD P S1 1
FAD O1P S1 1
FAD O3P S1 1
FAD N1A F1 1
FAD C6A F1 1
FAD C5A F1 1
FAD C4A F1 1
FAD N3A F1 1
FAD C2A F1 1
FAD N9A F1 1
FAD C8A F1 1
FAD N7A F1 1
FAD N6A F1 1
FAD C5A F2 1
FAD C4A F2 1
FAD N9A F2 1
FAD C8A F2 1
FAD N7A F2 1
FAD C5X F3 1
FAD C6 F3 1
FAD C7 F3 1
FAD C8 F3 1
FAD C9 F3 1
FAD C9A F3 1
FAD O2A F4 1
FAD PA F4 1
FAD O1A F4 1
FAD O5B F4 1
FAD O3P F4 1
FAD "O5'" F4 2
FAD P F4 2
FAD O1P F4 2
FAD O2P F4 2
FAD O3P F4 2
FAD N7A F5 1
FAD C8A F5 1
FAD N9A F5 1
FAD C4A F5 1
FAD C5A F5 1
FAD C6A F5 1
FAD N1A F5 1
FAD C2A F5 1
FAD N3A F5 1
FAD C5A F6 1
FAD C6A F6 1
FAD N1A F6 1
FAD C2A F6 1
FAD N3A F6 1
FAD C4A F6 1
FAD C2B F7 1
FAD C3B F7 1
FAD C4B F7 1
FAD O4B F7 1
FAD C1B F7 1
FAD C5B F7 1
FAD O5B F7 1
FAD O3B F7 1
FAD O2B F7 1
#
_pdbe_chem_comp_rdkit_properties.comp_id FAD
_pdbe_chem_comp_rdkit_properties.exactmw 785.157
_pdbe_chem_comp_rdkit_properties.amw 785.557
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 24
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 10
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 23
_pdbe_chem_comp_rdkit_properties.NumHBD 9
_pdbe_chem_comp_rdkit_properties.NumHBA 23
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 53
_pdbe_chem_comp_rdkit_properties.NumAtoms 86
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 26
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.444
_pdbe_chem_comp_rdkit_properties.NumRings 6
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 3
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 5
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 2
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 9
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 342.349
_pdbe_chem_comp_rdkit_properties.tpsa 362.930
_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.351
_pdbe_chem_comp_rdkit_properties.CrippenMR 169.960
_pdbe_chem_comp_rdkit_properties.chi0v 26.332
_pdbe_chem_comp_rdkit_properties.chi1v 15.876
_pdbe_chem_comp_rdkit_properties.chi2v 8.207
_pdbe_chem_comp_rdkit_properties.chi3v 8.207
_pdbe_chem_comp_rdkit_properties.chi4v 5.470
_pdbe_chem_comp_rdkit_properties.chi0n 57.543
_pdbe_chem_comp_rdkit_properties.chi1n 28.654
_pdbe_chem_comp_rdkit_properties.chi2n 5.977
_pdbe_chem_comp_rdkit_properties.chi3n 5.977
_pdbe_chem_comp_rdkit_properties.chi4n 3.834
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -4.130
_pdbe_chem_comp_rdkit_properties.kappa1 14.840
_pdbe_chem_comp_rdkit_properties.kappa2 14.600
_pdbe_chem_comp_rdkit_properties.kappa3 7.906
_pdbe_chem_comp_rdkit_properties.Phi 4.088
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
FAD UniChem ChEMBL CHEMBL1232653
FAD UniChem DrugBank DB03147
FAD UniChem 'Guide to Pharmacology' 5184
FAD UniChem 'KEGG LIGAND' C00016
FAD UniChem ChEBI 16238
FAD UniChem ZINC ZINC000008215434
FAD UniChem fdasrs ZC44YTI8KK
FAD UniChem SureChEMBL SCHEMBL505095
FAD UniChem HMDB HMDB0001248
FAD UniChem 'PubChem TPHARMA' 15969690
FAD UniChem NMRShiftDB 60020695
FAD UniChem ACTor 146-14-5
FAD UniChem 'EPA CompTox Dashboard' DTXSID4048307
FAD UniChem MetaboLights MTBLC16238
FAD UniChem BRENDA 20
FAD UniChem BRENDA 6699
FAD UniChem ChemicalBook CB0294159
FAD UniChem rxnorm 'FLAVIN-ADENINE DINUCLEOTIDE'
FAD UniChem MedChemExpress HY-B1654
FAD UniChem 'Probes And Drugs' PD009385
FAD UniChem Nikkaji J39.053D
FAD UniChem PubChem 643975
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
FAD PA 3.236 -1.479 1.023 ETKDGv3 1
FAD O1A 3.588 -2.423 -0.106 ETKDGv3 2
FAD O2A 2.890 -2.405 2.396 ETKDGv3 3
FAD O5B 4.562 -0.457 1.359 ETKDGv3 4
FAD C5B 4.990 0.134 0.154 ETKDGv3 5
FAD C4B 6.073 1.171 0.462 ETKDGv3 6
FAD O4B 7.176 0.542 1.082 ETKDGv3 7
FAD C3B 6.547 1.893 -0.799 ETKDGv3 8
FAD O3B 5.879 3.117 -0.962 ETKDGv3 9
FAD C2B 8.024 2.074 -0.543 ETKDGv3 10
FAD O2B 8.309 3.302 0.087 ETKDGv3 11
FAD C1B 8.346 0.893 0.372 ETKDGv3 12
FAD N9A 8.813 -0.254 -0.410 ETKDGv3 13
FAD C8A 8.492 -1.637 -0.189 ETKDGv3 14
FAD N7A 9.373 -2.467 -0.668 ETKDGv3 15
FAD C5A 10.369 -1.625 -1.237 ETKDGv3 16
FAD C6A 11.697 -1.986 -1.748 ETKDGv3 17
FAD N6A 12.078 -3.349 -1.933 ETKDGv3 18
FAD N1A 12.532 -1.020 -2.026 ETKDGv3 19
FAD C2A 12.170 0.369 -1.824 ETKDGv3 20
FAD N3A 10.991 0.685 -1.355 ETKDGv3 21
FAD C4A 10.060 -0.368 -1.073 ETKDGv3 22
FAD N1 -6.646 3.240 0.217 ETKDGv3 23
FAD C2 -7.251 4.528 0.398 ETKDGv3 24
FAD O2 -6.545 5.506 0.758 ETKDGv3 25
FAD N3 -8.654 4.702 0.167 ETKDGv3 26
FAD C4 -9.437 3.576 -0.233 ETKDGv3 27
FAD O4 -10.673 3.704 -0.442 ETKDGv3 28
FAD C4X -8.774 2.276 -0.388 ETKDGv3 29
FAD N5 -9.443 1.216 -0.722 ETKDGv3 30
FAD C5X -8.830 -0.075 -0.860 ETKDGv3 31
FAD C6 -9.683 -1.225 -1.216 ETKDGv3 32
FAD C7 -9.165 -2.457 -1.339 ETKDGv3 33
FAD C7M -10.061 -3.615 -1.694 ETKDGv3 34
FAD C8 -7.714 -2.670 -1.069 ETKDGv3 35
FAD C8M -7.111 -4.047 -1.171 ETKDGv3 36
FAD C9 -6.934 -1.618 -0.762 ETKDGv3 37
FAD C9A -7.501 -0.242 -0.656 ETKDGv3 38
FAD N10 -6.673 0.908 -0.329 ETKDGv3 39
FAD C10 -7.322 2.185 -0.147 ETKDGv3 40
FAD "C1'" -5.214 0.790 -0.155 ETKDGv3 41
FAD "C2'" -4.875 0.332 1.277 ETKDGv3 42
FAD "O2'" -5.079 1.402 2.165 ETKDGv3 43
FAD "C3'" -3.430 -0.227 1.408 ETKDGv3 44
FAD "O3'" -3.331 -0.990 2.586 ETKDGv3 45
FAD "C4'" -2.316 0.863 1.365 ETKDGv3 46
FAD "O4'" -2.319 1.546 0.136 ETKDGv3 47
FAD "C5'" -0.921 0.263 1.621 ETKDGv3 48
FAD "O5'" 0.045 1.284 1.530 ETKDGv3 49
FAD P 1.581 0.591 1.783 ETKDGv3 50
FAD O1P 2.614 1.692 1.685 ETKDGv3 51
FAD O2P 1.626 -0.093 3.335 ETKDGv3 52
FAD O3P 1.865 -0.575 0.572 ETKDGv3 53
FAD HOA2 2.049 -2.879 2.175 ETKDGv3 54
FAD H51A 5.419 -0.640 -0.523 ETKDGv3 55
FAD H52A 4.148 0.653 -0.361 ETKDGv3 56
FAD H4B 5.656 1.914 1.179 ETKDGv3 57
FAD H3B 6.406 1.249 -1.700 ETKDGv3 58
FAD HO3A 6.130 3.455 -1.861 ETKDGv3 59
FAD H2B 8.589 2.031 -1.500 ETKDGv3 60
FAD HO2A 7.824 3.328 0.954 ETKDGv3 61
FAD H1B 9.139 1.171 1.101 ETKDGv3 62
FAD H8A 7.611 -1.971 0.343 ETKDGv3 63
FAD H61A 13.028 -3.588 -2.293 ETKDGv3 64
FAD H62A 11.412 -4.122 -1.712 ETKDGv3 65
FAD H2A 12.885 1.148 -2.049 ETKDGv3 66
FAD HN3 -9.098 5.639 0.291 ETKDGv3 67
FAD H6 -10.741 -1.053 -1.381 ETKDGv3 68
FAD HM71 -11.054 -3.273 -2.057 ETKDGv3 69
FAD HM72 -10.212 -4.253 -0.799 ETKDGv3 70
FAD HM73 -9.598 -4.220 -2.501 ETKDGv3 71
FAD HM81 -7.724 -4.773 -0.598 ETKDGv3 72
FAD HM82 -6.079 -4.081 -0.760 ETKDGv3 73
FAD HM83 -7.076 -4.358 -2.236 ETKDGv3 74
FAD H9 -5.885 -1.787 -0.568 ETKDGv3 75
FAD "H1'1" -4.725 1.763 -0.366 ETKDGv3 76
FAD "H1'2" -4.797 0.095 -0.912 ETKDGv3 77
FAD "H2'" -5.573 -0.501 1.528 ETKDGv3 78
FAD "HO2'" -5.346 1.013 3.038 ETKDGv3 79
FAD "H3'" -3.256 -0.930 0.563 ETKDGv3 80
FAD "HO3'" -3.406 -0.368 3.356 ETKDGv3 81
FAD "H4'" -2.511 1.606 2.168 ETKDGv3 82
FAD "HO4'" -2.136 0.881 -0.578 ETKDGv3 83
FAD "H5'1" -0.732 -0.531 0.862 ETKDGv3 84
FAD "H5'2" -0.908 -0.187 2.639 ETKDGv3 85
FAD HOP2 2.538 0.089 3.676 ETKDGv3 86
#