Structure of PDB 2z5x Chain A Binding Site BS02

Receptor Information
>2z5x 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
YVDVGGAYVGPTQNRILRLSKELGIETYKVNVSERLVQYVKGKTYPFRGA
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 chain2z5x 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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PDB2z5x Structure of human monoamine oxidase A at 2.2-A resolution: The control of opening the entry for substrates/inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I180 F208 Q215 I335 L337 F352 Y407
Binding residue
(residue number reindexed from 1)		I169 F197 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:2z5x, PDBe:2z5x, PDBj:2z5x
PDBsum2z5x
PubMed18391214
UniProtP21397|AOFA_HUMAN Amine oxidase [flavin-containing] A (Gene Name=MAOA)

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