data_PLP
#
_chem_comp.id PLP
_chem_comp.name "PYRIDOXAL-5'-PHOSPHATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula 'C8 H10 N O6 P'
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms 'VITAMIN B6 Phosphate'
_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 247.142
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code PLP
_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 7ODC
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp.pdbx_pcm N
#
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
PLP N1 N1 N 0 1 Y N N N N N -14.333 14.052 -8.386 2.053 -0.012 1.991 N1 PLP 1
PLP C2 C2 C 0 1 Y N N N N N -13.067 14.164 -7.932 1.286 -0.008 3.060 C2 PLP 2
PLP C2A C2A C 0 1 N N N N N N -12.523 15.554 -7.674 1.916 -0.021 4.429 C2A PLP 3
PLP C3 C3 C 0 1 Y N N N N N -12.313 12.990 -7.718 -0.098 0.002 2.942 C3 PLP 4
PLP O3 O3 O 0 1 N N N N N N -11.053 13.159 -7.240 -0.884 0.007 4.047 O3 PLP 5
PLP C4 C4 C 0 1 Y N N N N N -12.869 11.745 -7.941 -0.668 0.020 1.657 C4 PLP 6
PLP C4A C4A C 0 1 N N N N N N -12.000 10.575 -8.113 -2.129 0.039 1.476 C4A PLP 7
PLP O4A O4A O 0 1 N Y N N N N -10.848 10.748 -8.789 -2.859 0.043 2.444 O4A PLP 8
PLP C5 C5 C 0 1 Y N N N N N -14.205 11.723 -8.428 0.195 0.015 0.553 C5 PLP 9
PLP C6 C6 C 0 1 Y N N N N N -14.909 12.852 -8.636 1.557 -0.001 0.769 C6 PLP 10
PLP C5A C5A C 0 1 N N N N N N -14.854 10.340 -8.684 -0.356 0.027 -0.849 C5A PLP 11
PLP O4P O4P O 0 1 N N N N N N -14.955 9.680 -7.404 0.722 0.018 -1.785 O4P PLP 12
PLP P P P 0 1 N N N N N N -15.917 8.413 -7.177 0.064 0.032 -3.254 P PLP 13
PLP O1P O1P O 0 1 N N N N N N -15.467 7.408 -8.239 -0.759 1.251 -3.414 O1P PLP 14
PLP O2P O2P O 0 1 N N N N N N -15.685 7.981 -5.762 1.229 0.023 -4.365 O2P PLP 15
PLP O3P O3P O 0 1 N N N N N N -17.279 8.894 -7.418 -0.863 -1.270 -3.439 O3P PLP 16
PLP H2A1 1H2A H 0 0 N N N N N N -11.477 15.646 -7.298 2.080 1.003 4.763 H2A1 PLP 17
PLP H2A2 2H2A H 0 0 N N N N N N -12.634 16.167 -8.598 1.254 -0.530 5.129 H2A2 PLP 18
PLP H2A3 3H2A H 0 0 N N N N N N -13.209 16.091 -6.978 2.871 -0.545 4.384 H2A3 PLP 19
PLP HO3 HO3 H 0 1 N N N N N N -10.545 12.368 -7.096 -1.061 -0.917 4.268 HO3 PLP 20
PLP H4A H4A H 0 1 N N N N N N -12.213 9.561 -7.732 -2.550 0.048 0.482 H4A PLP 21
PLP H6 H6 H 0 1 N N N N N N -15.946 12.794 -9.007 2.229 -0.005 -0.076 H6 PLP 22
PLP H5A1 1H5A H 0 0 N N N N N N -15.828 10.405 -9.221 -0.978 -0.854 -1.002 H5A1 PLP 23
PLP H5A2 2H5A H 0 0 N N N N N N -14.311 9.735 -9.447 -0.957 0.925 -0.995 H5A2 PLP 24
PLP HOP2 2HOP H 0 0 N N N N N N -16.253 7.232 -5.627 0.793 0.031 -5.228 HOP2 PLP 25
PLP HOP3 3HOP H 0 0 N N N N N N -17.847 8.145 -7.283 -0.289 -2.040 -3.327 HOP3 PLP 26
#
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
PLP N1 C2 DOUB Y N 1
PLP N1 C6 SING Y N 2
PLP C2 C2A SING N N 3
PLP C2 C3 SING Y N 4
PLP C2A H2A1 SING N N 5
PLP C2A H2A2 SING N N 6
PLP C2A H2A3 SING N N 7
PLP C3 O3 SING N N 8
PLP C3 C4 DOUB Y N 9
PLP O3 HO3 SING N N 10
PLP C4 C4A SING N N 11
PLP C4 C5 SING Y N 12
PLP C4A O4A DOUB N N 13
PLP C4A H4A SING N N 14
PLP C5 C6 DOUB Y N 15
PLP C5 C5A SING N N 16
PLP C6 H6 SING N N 17
PLP C5A O4P SING N N 18
PLP C5A H5A1 SING N N 19
PLP C5A H5A2 SING N N 20
PLP O4P P SING N N 21
PLP P O1P DOUB N N 22
PLP P O2P SING N N 23
PLP P O3P SING N N 24
PLP O2P HOP2 SING N N 25
PLP O3P HOP3 SING N N 26
#
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
PLP SMILES ACDLabs 10.04 'O=P(O)(O)OCc1cnc(c(O)c1C=O)C'
PLP SMILES_CANONICAL CACTVS 3.341 'Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O'
PLP SMILES CACTVS 3.341 'Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O'
PLP SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 'Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O'
PLP SMILES 'OpenEye OEToolkits' 1.5.0 'Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O'
PLP InChI InChI 1.03 'InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)'
PLP InChIKey InChI 1.03 NGVDGCNFYWLIFO-UHFFFAOYSA-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
PLP 'SYSTEMATIC NAME' ACDLabs 10.04 '(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate'
PLP 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 '(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methyl dihydrogen 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
PLP 'Create component' 1999-07-08 RCSB
PLP 'Modify descriptor' 2011-06-04 RCSB
PLP 'Modify synonyms' 2021-03-01 PDBE
PLP 'Modify PCM' 2024-09-27 PDBE
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id PLP
_pdbx_chem_comp_synonyms.name 'VITAMIN B6 Phosphate'
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
#
_pdbe_chem_comp_drugbank_details.comp_id PLP
_pdbe_chem_comp_drugbank_details.drugbank_id DB00114
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Pyridoxal phosphate'
_pdbe_chem_comp_drugbank_details.description
'This is the active form of vitamin B6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (pyridoxamine).'
_pdbe_chem_comp_drugbank_details.cas_number 54-47-7
_pdbe_chem_comp_drugbank_details.mechanism_of_action
'Pyridoxal Phosphate is a coenzyme of many enzymatic reactions. It is the active form of vitamin B6 which comprises three natural organic compounds, pyridoxal, pyridoxamine and pyridoxine. Pyridoxal phosphate acts as a coenzyme in all transamination reactions, and in some  oxylation and deamination reactions of amino acids. The aldehyde group of pyridoxal phosphate forms a Schiff-base linkage with the epsilon-amino group of a specific lysine group of the aminotransferase enzyme. The alpha-amino group of the amino acid substrate displaces the epsilon-amino group of the active-site lysine residue. The resulting aldimine becomes deprotonated to become a quinoid intermediate, which in turn accepts a proton at a different position to become a ketimine. Ketimine becomes hydrolyzed so that the amino group remains on the protein complex.'
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
PLP 'Pyridoxal Phosphate' ChEMBL 'International Nonproprietary Name'
PLP 'VITAMIN B6 Phosphate' wwPDB ?
PLP 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde DrugBank ?
PLP '3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate' DrugBank ?
PLP Codecarboxylase DrugBank ?
PLP PLP DrugBank ?
PLP 'Pyridoxal 5-monophosphoric acid ester' DrugBank ?
PLP 'Pyridoxal 5-phosphate' DrugBank ?
PLP "Pyridoxal 5'-phosphate" DrugBank ?
PLP 'Pyridoxal P' DrugBank ?
PLP 'Pyridoxal phosphate anhydrous' DrugBank ?
PLP Pyridoxal-5P DrugBank ?
PLP Pyridoxal-P DrugBank ?
PLP Biosechs DrugBank 'International brand'
PLP Himitan DrugBank 'International brand'
PLP Vitazechs DrugBank 'International brand'
#
_pdbe_chem_comp_drugbank_classification.comp_id PLP
_pdbe_chem_comp_drugbank_classification.drugbank_id DB00114
_pdbe_chem_comp_drugbank_classification.parent 'Pyridoxals and derivatives'
_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Pyridines and derivatives'
_pdbe_chem_comp_drugbank_classification.superclass 'Organoheterocyclic compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of organic compounds known as pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.'
#
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
PLP DB00114 '4-aminobutyrate aminotransferase, mitochondrial' Humans P80404 yes 1
PLP DB00114 Prothrombin Humans P00734 yes 2
PLP DB00114 'Alanine--glyoxylate aminotransferase 2, mitochondrial' Humans Q9BYV1 unknown 3
PLP DB00114 'Glutamate decarboxylase 1' Humans Q99259 unknown 4
PLP DB00114 'Cystathionine beta-synthase' Humans P35520 unknown 5
PLP DB00114 Kynureninase Humans Q16719 unknown 6
PLP DB00114 'Serine hydroxymethyltransferase, cytosolic' Humans P34896 unknown 7
PLP DB00114 'Cysteine desulfurase' Humans Q9Y697 unknown 8
PLP DB00114 'Aspartate aminotransferase, cytoplasmic' Humans P17174 unknown 9
PLP DB00114 'Ornithine aminotransferase, mitochondrial' Humans P04181 unknown 10
PLP DB00114 'Ornithine decarboxylase' Humans P11926 unknown 11
PLP DB00114 'Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial' Humans Q8N5Z0 unknown 12
PLP DB00114 "Pyridoxine-5'-phosphate oxidase" Humans Q9NVS9 unknown 13
PLP DB00114 'Sphingosine-1-phosphate lyase 1' Humans O95470 unknown 14
PLP DB00114 'Tyrosine aminotransferase' Humans P17735 unknown 15
PLP DB00114 'Kynurenine--oxoglutarate transaminase 1' Humans Q16773 unknown 16
PLP DB00114 'Glycogen phosphorylase, liver form' Humans P06737 unknown 17
PLP DB00114 'Serine palmitoyltransferase 2' Humans O15270 unknown 18
PLP DB00114 'Cysteine sulfinic acid decarboxylase' Humans Q9Y600 unknown 19
PLP DB00114 'Histidine decarboxylase' Humans P19113 unknown 20
PLP DB00114 'Antizyme inhibitor 2' Humans Q96A70 unknown 21
PLP DB00114 'L-serine dehydratase/L-threonine deaminase' Humans P20132 unknown 22
PLP DB00114 '2-amino-3-ketobutyrate coenzyme A ligase, mitochondrial' Humans O75600 unknown 23
PLP DB00114 'Glycine dehydrogenase (decarboxylating), mitochondrial' Humans P23378 unknown 24
PLP DB00114 'Alanine aminotransferase 1' Humans P24298 unknown 25
PLP DB00114 'Phosphoserine aminotransferase' Humans Q9Y617 unknown 26
PLP DB00114 '5-aminolevulinate synthase, non-specific, mitochondrial' Humans P13196 unknown 27
PLP DB00114 'Alanine--glyoxylate aminotransferase' Humans P21549 unknown 28
PLP DB00114 Chronophin Humans Q96GD0 unknown 29
PLP DB00114 'Serine palmitoyltransferase 1' Humans O15269 unknown 30
PLP DB00114 'Cystathionine gamma-lyase' Humans P32929 unknown 31
PLP DB00114 'Branched-chain-amino-acid aminotransferase, cytosolic' Humans P54687 unknown 32
PLP DB00114 'Branched-chain-amino-acid aminotransferase, mitochondrial' Humans O15382 unknown 33
PLP DB00114 'Pyridoxal phosphate homeostasis protein' Humans O94903 unknown 34
PLP DB00114 'Aspartate aminotransferase, mitochondrial' Humans P00505 unknown 35
PLP DB00114 'Glycogen phosphorylase, brain form' Humans P11216 unknown 36
PLP DB00114 'Glycogen phosphorylase, muscle form' Humans P11217 unknown 37
PLP DB00114 'Aromatic-L-amino-acid decarboxylase' Humans P20711 unknown 38
PLP DB00114 'Serine hydroxymethyltransferase' Humans Q53ET4 unknown 39
PLP DB00114 'Glutamate decarboxylase 2' Humans Q05329 unknown 40
PLP DB00114 'Kynurenine--oxoglutarate transaminase 3' Humans Q6YP21 unknown 41
PLP DB00114 'Acidic amino acid decarboxylase GADL1' Humans Q6ZQY3 unknown 42
PLP DB00114 'Selenocysteine lyase' Humans Q96I15 unknown 43
PLP DB00114 'Immunoglobulin superfamily member 10' Humans Q6WRI0 unknown 44
PLP DB00114 '5-phosphohydroxy-L-lysine phospho-lyase' Humans Q8IUZ5 unknown 45
PLP DB00114 'Serine hydroxymethyltransferase, mitochondrial' Humans P34897 unknown 46
PLP DB00114 '5-aminolevulinate synthase, erythroid-specific, mitochondrial' Humans P22557 unknown 47
PLP DB00114 'Alanine aminotransferase 2' Humans Q8TD30 unknown 48
PLP DB00114 'Molybdenum cofactor sulfurase' Humans Q96EN8 unknown 49
PLP DB00114 'Serine dehydratase-like' Humans Q96GA7 unknown 50
PLP DB00114 'Serine racemase' Humans Q9GZT4 unknown 51
PLP DB00114 'O-phosphoseryl-tRNA(Sec) selenium transferase' Humans Q9HD40 unknown 52
PLP DB00114 'Serine palmitoyltransferase 3' Humans Q9NUV7 unknown 53
PLP DB00114 'Glutamic acid decarboxylase' Humans Q9UGI5 unknown 54
PLP DB00114 'Aspartate aminotransferase, cytoplasmic' Humans P17174 unknown 55
PLP DB00114 'Aspartate aminotransferase, mitochondrial' Humans P00505 unknown 56
#
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
PLP N1 N 6.404 -2.625 1
PLP C2 C 5.104 -1.875 2
PLP C2A C 3.805 -2.625 3
PLP C3 C 5.104 -0.375 4
PLP O3 O 3.805 0.375 5
PLP C4 C 6.404 0.375 6
PLP C4A C 6.404 1.875 7
PLP O4A O 7.702 2.625 8
PLP C5 C 7.702 -0.375 9
PLP C6 C 7.702 -1.875 10
PLP C5A C 9.002 0.375 11
PLP O4P O 10.301 -0.375 12
PLP P P 11.600 0.375 13
PLP O1P O 12.899 1.125 14
PLP O2P O 12.350 -0.924 15
PLP O3P O 10.850 1.674 16
#
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
PLP N1 C2 DOUBLE NONE 1
PLP N1 C6 SINGLE NONE 2
PLP C2 C2A SINGLE NONE 3
PLP C2 C3 SINGLE NONE 4
PLP C3 O3 SINGLE NONE 5
PLP C3 C4 DOUBLE NONE 6
PLP C4 C4A SINGLE NONE 7
PLP C4 C5 SINGLE NONE 8
PLP C4A O4A DOUBLE NONE 9
PLP C5 C6 DOUBLE NONE 10
PLP C5 C5A SINGLE NONE 11
PLP C5A O4P SINGLE NONE 12
PLP O4P P SINGLE NONE 13
PLP P O1P DOUBLE NONE 14
PLP P O2P SINGLE NONE 15
PLP P O3P SINGLE NONE 16
#
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
PLP MurckoScaffold S1 scaffold c1ccncc1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N
PLP phosphate F1 fragment O=P(O)(O)O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) NBIIXXVUZAFLBC-UHFFFAOYSA-N
PLP pyridine F2 fragment c1ccncc1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-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
PLP N1 S1 1
PLP C2 S1 1
PLP C3 S1 1
PLP C4 S1 1
PLP C5 S1 1
PLP C6 S1 1
PLP O4P F1 1
PLP P F1 1
PLP O1P F1 1
PLP O2P F1 1
PLP O3P F1 1
PLP C2 F2 1
PLP C3 F2 1
PLP C4 F2 1
PLP C5 F2 1
PLP C6 F2 1
PLP N1 F2 1
#
_pdbe_chem_comp_rdkit_properties.comp_id PLP
_pdbe_chem_comp_rdkit_properties.exactmw 247.025
_pdbe_chem_comp_rdkit_properties.amw 247.143
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 7
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 3
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 8
_pdbe_chem_comp_rdkit_properties.NumHBD 3
_pdbe_chem_comp_rdkit_properties.NumHBA 7
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 16
_pdbe_chem_comp_rdkit_properties.NumAtoms 26
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.250
_pdbe_chem_comp_rdkit_properties.NumRings 1
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 1
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 1
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 105.263
_pdbe_chem_comp_rdkit_properties.tpsa 116.950
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.109
_pdbe_chem_comp_rdkit_properties.CrippenMR 51.451
_pdbe_chem_comp_rdkit_properties.chi0v 8.238
_pdbe_chem_comp_rdkit_properties.chi1v 5.000
_pdbe_chem_comp_rdkit_properties.chi2v 1.648
_pdbe_chem_comp_rdkit_properties.chi3v 1.648
_pdbe_chem_comp_rdkit_properties.chi4v 0.926
_pdbe_chem_comp_rdkit_properties.chi0n 17.344
_pdbe_chem_comp_rdkit_properties.chi1n 8.265
_pdbe_chem_comp_rdkit_properties.chi2n 1.333
_pdbe_chem_comp_rdkit_properties.chi3n 1.333
_pdbe_chem_comp_rdkit_properties.chi4n 0.723
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -1.270
_pdbe_chem_comp_rdkit_properties.kappa1 4.540
_pdbe_chem_comp_rdkit_properties.kappa2 4.712
_pdbe_chem_comp_rdkit_properties.kappa3 3.110
_pdbe_chem_comp_rdkit_properties.Phi 1.337
#
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
PLP UniChem ChEMBL CHEMBL82202
PLP UniChem DrugBank DB00114
PLP UniChem 'Guide to Pharmacology' 5249
PLP UniChem 'KEGG LIGAND' C00018
PLP UniChem ChEBI 18405
PLP UniChem ZINC ZINC000001532514
PLP UniChem eMolecules 1988700
PLP UniChem fdasrs F06SGE49M6
PLP UniChem PharmGKB PA164749650
PLP UniChem HMDB HMDB0001491
PLP UniChem NMRShiftDB 60021021
PLP UniChem ACTor 52064-48-9
PLP UniChem DrugCentral 3506
PLP UniChem MetaboLights MTBLC18405
PLP UniChem BRENDA 122928
PLP UniChem BRENDA 13475
PLP UniChem BRENDA 1564
PLP UniChem BRENDA 16014
PLP UniChem BRENDA 32
PLP UniChem BRENDA 4558
PLP UniChem BRENDA 51895
PLP UniChem BRENDA 53888
PLP UniChem ChemicalBook CB0257385
PLP UniChem ChemicalBook CB22131140
PLP UniChem DailyMed 'PYRIDOXAL PHOSPHATE'
PLP UniChem ClinicalTrials 'PYRIDOXAL 5-PHOSPHATE'
PLP UniChem ClinicalTrials 'PYRIDOXAL PHOSPHATE'
PLP UniChem rxnorm 'PYRIDOXAL PHOSPHATE'
PLP UniChem rxnorm 'PYRIDOXAL PHOSPHATE ANHYDROUS'
PLP UniChem MedChemExpress HY-B1744
PLP UniChem 'Probes And Drugs' PD008883
PLP UniChem ChemicalBook CB48047867
PLP UniChem SureChEMBL SCHEMBL23158
PLP UniChem 'PubChem TPHARMA' 14847611
PLP UniChem PubChem 1051
PLP UniChem Mcule MCULE-8936350631
PLP UniChem ACTor 54-47-7
PLP UniChem Nikkaji J10.690I
PLP UniChem BindingDb 50118216
PLP UniChem 'EPA CompTox Dashboard' DTXSID4048351
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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
PLP N1 -1.523 1.806 -0.605 ETKDGv3 1
PLP C2 -2.561 1.105 -0.257 ETKDGv3 2
PLP C2A -3.919 1.732 -0.336 ETKDGv3 3
PLP C3 -2.385 -0.306 0.177 ETKDGv3 4
PLP O3 -3.495 -1.092 0.504 ETKDGv3 5
PLP C4 -1.143 -0.837 0.228 ETKDGv3 6
PLP C4A -0.991 -2.271 0.580 ETKDGv3 7
PLP O4A 0.000 -2.944 0.192 ETKDGv3 8
PLP C5 0.039 0.030 -0.105 ETKDGv3 9
PLP C6 -0.191 1.281 -0.551 ETKDGv3 10
PLP C5A 1.458 -0.487 0.020 ETKDGv3 11
PLP O4P 2.379 0.574 0.148 ETKDGv3 12
PLP P 3.951 -0.080 0.243 ETKDGv3 13
PLP O1P 4.088 -0.920 1.494 ETKDGv3 14
PLP O2P 4.272 -1.034 -1.119 ETKDGv3 15
PLP O3P 5.069 1.187 0.306 ETKDGv3 16
PLP H2A1 -3.846 2.795 -0.653 ETKDGv3 17
PLP H2A2 -4.541 1.187 -1.077 ETKDGv3 18
PLP H2A3 -4.408 1.697 0.660 ETKDGv3 19
PLP HO3 -4.443 -0.741 0.469 ETKDGv3 20
PLP H4A -1.763 -2.778 1.144 ETKDGv3 21
PLP H6 0.622 1.929 -0.849 ETKDGv3 22
PLP H5A1 1.674 -1.091 -0.889 ETKDGv3 23
PLP H5A2 1.516 -1.127 0.928 ETKDGv3 24
PLP HOP2 5.219 -1.308 -1.018 ETKDGv3 25
PLP HOP3 4.922 1.694 -0.532 ETKDGv3 26
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