Structure of PDB 3bwm Chain A Binding Site BS03

Receptor Information
>3bwm 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
MVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYR
EVVDGLEKAIYKGP
Ligand information
Ligand IDDNC
InChIInChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKeyVDCDWNDTNSWDFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])O)O)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1cc([N+]([O-])=O)cc(O)c1O
FormulaC6 H4 N2 O6
Name3,5-DINITROCATECHOL
ChEMBLCHEMBL168276
DrugBankDB02105
ZINCZINC000002170217
PDB chain3bwm Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bwm Crystal structures of human 108V and 108M catechol O-methyltransferase.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		W38 W143 K144 N170 P174 L198 E199
Binding residue
(residue number reindexed from 1)		W37 W142 K143 N169 P173 L197 E198
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:3bwm, PDBe:3bwm, PDBj:3bwm
PDBsum3bwm
PubMed18486144
UniProtP21964|COMT_HUMAN Catechol O-methyltransferase (Gene Name=COMT)

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