Structure of PDB 3bwy Chain A Binding Site BS01

Receptor Information
>3bwy Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVD
AVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQR
MVDFAGMKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYR
EVVDGLEKAIYKGP
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 chain3bwy Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bwy Crystal structures of human 108V and 108M catechol O-methyltransferase.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D141 D169 N170
Binding residue
(residue number reindexed from 1)		D140 D168 N169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
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:3bwy, PDBe:3bwy, PDBj:3bwy
PDBsum3bwy
PubMed18486144
UniProtP21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)

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