Structure of PDB 4pyo Chain B Binding Site BS02

Receptor Information
>4pyo Chain B (length=215) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGPS
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0
[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4pyo Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pyo Mapping the conformational space accessible to catechol-O-methyltransferase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)
D184 D212 N213
Binding residue
(residue number reindexed from 1)
D140 D168 N169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D184 K187 D212 N213 E242
Catalytic site (residue number reindexed from 1) D140 K143 D168 N169 E198
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008171 O-methyltransferase activity
GO:0016206 catechol O-methyltransferase activity
Biological Process
GO:0006584 catecholamine metabolic process

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Molecular Function

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Biological Process
External links
PDB RCSB:4pyo, PDBe:4pyo, PDBj:4pyo
PDBsum4pyo
PubMed25084335
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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