Structure of PDB 5lsa Chain A Binding Site BS01

Receptor Information
>5lsa 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]
DTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVDA
VIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQRM
VDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYRE
VVDGLEKAIYKGPG
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 chain5lsa Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lsa human catechol O-methyltransferase in complex with SAM and DNC at 1.50A
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D191 D219 N220
Binding residue
(residue number reindexed from 1)		D139 D167 N168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D191 K194 D219 N220 E249
Catalytic site (residue number reindexed from 1) D139 K142 D167 N168 E197
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:5lsa, PDBe:5lsa, PDBj:5lsa
PDBsum5lsa
PubMed
UniProtP21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)

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