Structure of PDB 2z5y Chain A Binding Site BS02

Receptor Information
>2z5y Chain A (length=513) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMFDVVVIGGGISGLSAAKLLTEYGVSVLVLEARDRVGGRTYTIRNEHVD
YVDVGGAYVGPTQNRILRLSKELGIETYKVNVSERLVQYVKGKTYPFRAA
FPPVWNPIAYLDYNNLWRTIDNMGKEIPTDAPWEAQHADKWDKMTMKELI
DKICWTKTARRFAYLFVNINVTSEPHEVSALWFLWYVKQCGGTTRIFSVT
NGGQERKFVGGSGQVSERIMDLLGDQVKLNHPVTHVDQSSDNIIIETLNH
EHYECKYVINAIPPTLTAKIHFRPELPAERNQLIQRLPMGAVIKCMMYYK
EAFWKKKDYCGCMIIEDEDAPISITLDDTKPDGSLPAIMGFILARKADRL
AKLHKEIRKKKICELYAKVLGSQEALHPVHYEEKNWCEEQYSGGCYTAYF
PPGIMTQYGRVIRQPVGRIFFAGTETATKWSGYMEGAVEAGERAAREVLN
GLGKVTEKDIWVQEPESKDVPAVEITHTFWERNLPSVSGLLKIIGFSTSV
TALGFVLYKYKLL
Ligand information
Ligand IDHRM
InChIInChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
InChIKeyBXNJHAXVSOCGBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC
CACTVS 3.341COc1ccc2c([nH]c3c(C)nccc23)c1
ACDLabs 10.04n3ccc2c1c(cc(OC)cc1)nc2c3C
FormulaC13 H12 N2 O
Name7-METHOXY-1-METHYL-9H-BETA-CARBOLINE;
7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL;
HARMINE
ChEMBLCHEMBL269538
DrugBankDB07919
ZINCZINC000018847046
PDB chain2z5y Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2z5y Structure of human monoamine oxidase A at 2.2-A resolution: The control of opening the entry for substrates/inhibitors
Resolution2.17 Å
Binding residue
(original residue number in PDB)		I180 Q215 I335 L337 F352 Y407
Binding residue
(residue number reindexed from 1)		I169 Q204 I324 L326 F341 Y396
Annotation score1
Binding affinityBindingDB: Ki=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) G71 R206 K305
Catalytic site (residue number reindexed from 1) G60 R195 K294
Enzyme Commision number 1.4.3.21: primary-amine oxidase.
1.4.3.4: monoamine oxidase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008131 primary methylamine oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0052595 aliphatic amine oxidase activity
GO:0097621 monoamine oxidase activity
Biological Process
GO:0006576 biogenic amine metabolic process
GO:0006584 catecholamine metabolic process
GO:0009967 positive regulation of signal transduction
GO:0042420 dopamine catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2z5y, PDBe:2z5y, PDBj:2z5y
PDBsum2z5y
PubMed18391214
UniProtP21397|AOFA_HUMAN Amine oxidase [flavin-containing] A (Gene Name=MAOA)

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