data_MN
#
_chem_comp.id MN
_chem_comp.name "MANGANESE (II) ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Mn
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 2
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_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 54.938
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code MN
_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 ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
_chem_comp_atom.comp_id MN
_chem_comp_atom.atom_id MN
_chem_comp_atom.alt_atom_id MN
_chem_comp_atom.type_symbol MN
_chem_comp_atom.charge 2
_chem_comp_atom.pdbx_align 0
_chem_comp_atom.pdbx_aromatic_flag N
_chem_comp_atom.pdbx_leaving_atom_flag N
_chem_comp_atom.pdbx_stereo_config N
_chem_comp_atom.pdbx_backbone_atom_flag N
_chem_comp_atom.pdbx_n_terminal_atom_flag N
_chem_comp_atom.pdbx_c_terminal_atom_flag N
_chem_comp_atom.model_Cartn_x 0.000
_chem_comp_atom.model_Cartn_y 0.000
_chem_comp_atom.model_Cartn_z 0.000
_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
_chem_comp_atom.pdbx_component_atom_id MN
_chem_comp_atom.pdbx_component_comp_id MN
_chem_comp_atom.pdbx_ordinal 1
#
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
MN SMILES ACDLabs 10.04 "[Mn+2]"
MN SMILES_CANONICAL CACTVS 3.341 "[Mn++]"
MN SMILES CACTVS 3.341 "[Mn++]"
MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Mn+2]"
MN SMILES "OpenEye OEToolkits" 1.5.0 "[Mn+2]"
MN InChI InChI 1.03 InChI=1S/Mn/q+2
MN InChIKey InChI 1.03 WAEMQWOKJMHJLA-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
MN "SYSTEMATIC NAME" ACDLabs 10.04 manganese(2+)
MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "manganese(+2) cation"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MN 'Create component' 1999-07-08 RCSB
MN 'Modify descriptor' 2011-06-04 RCSB
#
_pdbe_chem_comp_drugbank_details.comp_id MN
_pdbe_chem_comp_drugbank_details.drugbank_id DB06757
_pdbe_chem_comp_drugbank_details.type 'small molecule'
_pdbe_chem_comp_drugbank_details.name 'Manganese cation'
_pdbe_chem_comp_drugbank_details.description
'Manganese is a transition metal that was first described in the 19th and 20th centuries.[A263657]  It is environmentally abundant, being the fifth most abundant metal and the twelfth most abundant element overall on Earth.[A263657, A263667] Manganese intake primarily occurs through the diet,[A263687] as it is found at low levels in many food sources and water.[A263687, A263662] In humans, manganese regulates several physiological processes by acting as a cofactor for proteins [A263657, A263662, A263667] making it an essential metal for normal development and physiological functions.[A263657]   Manganese can be found in over-the-counter nutritional supplements and vitamins.[A263667] It is commonly used in total parenteral nutrition (TPN) therapy.[L50667] Apart from its use in human health, has been used in the mining industry, welding, smelting, and the manufacture of batteries.[A263657]'
_pdbe_chem_comp_drugbank_details.cas_number 16397-91-4
_pdbe_chem_comp_drugbank_details.mechanism_of_action
'Mn<sup>2+</sup> is an essential cofactor and activator for many enzymes that regulate biological functions and processes, such as oxidoreductases, transferases, hydrolases, lyases, isomerases, and ligases.[A263662] These enzymes include polysaccharide polymerase, liver arginase, cholinesterase, pyruvate carboxylase,[L50667] and Mn superoxide dismutase (MnSOD).[A263697] These enzymes regulate immune function, metabolism, growth potential, hemostasis, mitochondrial homeostasis and antioxidant function,[A263657] and neuronal function.[A263667, A263697]'
#
loop_
_pdbe_chem_comp_synonyms.comp_id
_pdbe_chem_comp_synonyms.name
_pdbe_chem_comp_synonyms.provenance
_pdbe_chem_comp_synonyms.type
MN 'MANGANESE CATION (2+)' DrugBank ?
MN 'MANGANESE CATION (MN2+)' DrugBank ?
MN 'MANGANESE DICATION' DrugBank ?
MN 'MANGANESE ION(2+)' DrugBank ?
MN 'MANGANESE, ION (MN2+)' DrugBank ?
MN MANGANESE(2+) DrugBank ?
MN MANGANESE(II) DrugBank ?
MN 'MANGANESE(II) ION' DrugBank ?
MN 'MANGANOUS CATION' DrugBank ?
#
_pdbe_chem_comp_drugbank_classification.comp_id MN
_pdbe_chem_comp_drugbank_classification.drugbank_id DB06757
_pdbe_chem_comp_drugbank_classification.parent 'Homogeneous transition metal compounds'
_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds'
_pdbe_chem_comp_drugbank_classification.class 'Homogeneous transition metal compounds'
_pdbe_chem_comp_drugbank_classification.superclass 'Homogeneous metal compounds'
_pdbe_chem_comp_drugbank_classification.description
'This compound belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.'
#
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
MN DB06757 'Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial' Humans P50213 unknown 1
MN DB06757 'Isocitrate dehydrogenase [NAD] subunit gamma, mitochondrial' Humans P51553 unknown 2
MN DB06757 'TGF-beta-activated kinase 1 and MAP3K7-binding protein 1' Humans Q15750 unknown 3
MN DB06757 Arginase-1 Humans P05089 unknown 4
MN DB06757 'Superoxide dismutase [Mn], mitochondrial' Humans P04179 unknown 5
MN DB06757 'Glutamine synthetase' Humans P15104 unknown 6
MN DB06757 'Phosphoenolpyruvate carboxykinase [GTP], mitochondrial' Humans Q16822 unknown 7
MN DB06757 'Phosphoenolpyruvate carboxykinase, cytosolic [GTP]' Humans P35558 unknown 8
MN DB06757 'Serine/threonine-protein phosphatase PP1-gamma catalytic subunit' Humans P36873 unknown 9
#
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.'
#
_pdbe_chem_comp_atom_depiction.comp_id MN
_pdbe_chem_comp_atom_depiction.atom_id MN
_pdbe_chem_comp_atom_depiction.element Mn
_pdbe_chem_comp_atom_depiction.model_Cartn_x 3.000
_pdbe_chem_comp_atom_depiction.model_Cartn_y 0.000
_pdbe_chem_comp_atom_depiction.pdbx_ordinal 1
#
#
#
#
_pdbe_chem_comp_rdkit_properties.comp_id MN
_pdbe_chem_comp_rdkit_properties.exactmw 54.937
_pdbe_chem_comp_rdkit_properties.amw 54.938
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0
_pdbe_chem_comp_rdkit_properties.NumHBD 0
_pdbe_chem_comp_rdkit_properties.NumHBA 0
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 1
_pdbe_chem_comp_rdkit_properties.NumAtoms 1
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 1
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_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 17.964
_pdbe_chem_comp_rdkit_properties.tpsa 0
_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.003
_pdbe_chem_comp_rdkit_properties.CrippenMR 0
_pdbe_chem_comp_rdkit_properties.chi0v 1.558
_pdbe_chem_comp_rdkit_properties.chi1v 0
_pdbe_chem_comp_rdkit_properties.chi2v 0
_pdbe_chem_comp_rdkit_properties.chi3v 0
_pdbe_chem_comp_rdkit_properties.chi4v 0
_pdbe_chem_comp_rdkit_properties.chi0n 0.378
_pdbe_chem_comp_rdkit_properties.chi1n 0
_pdbe_chem_comp_rdkit_properties.chi2n 0
_pdbe_chem_comp_rdkit_properties.chi3n 0
_pdbe_chem_comp_rdkit_properties.chi4n 0
_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.519
_pdbe_chem_comp_rdkit_properties.kappa1 1.519
_pdbe_chem_comp_rdkit_properties.kappa2 0.444
_pdbe_chem_comp_rdkit_properties.kappa3 4.219
_pdbe_chem_comp_rdkit_properties.Phi 0.675
#
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
MN UniChem DrugBank DB06757
MN UniChem 'KEGG LIGAND' C19610
MN UniChem ChEBI 29035
MN UniChem fdasrs H6EP7W5457
MN UniChem HMDB HMDB0001333
MN UniChem 'PubChem TPHARMA' 15296852
MN UniChem PubChem 27854
MN UniChem 'EPA CompTox Dashboard' DTXSID00167687
MN UniChem BRENDA 11
MN UniChem BRENDA 133908
MN UniChem BRENDA 134718
MN UniChem BRENDA 20855
MN UniChem BRENDA 210759
MN UniChem BRENDA 228502
MN UniChem BRENDA 242076
MN UniChem BRENDA 49212
MN UniChem BRENDA 49213
MN UniChem Rhea 29035
MN UniChem 'Probes And Drugs' PD009237
MN UniChem ACTor 16397-91-4
MN UniChem Mcule MCULE-5281427955
MN UniChem ACTor 15365-82-9
#
_pdbe_chem_comp_rdkit_conformer.comp_id MN
_pdbe_chem_comp_rdkit_conformer.atom_id MN
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit 0.000
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit 0.000
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit 0.000
_pdbe_chem_comp_rdkit_conformer.rdkit_method ETKDGv3
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal 1
#