Structure of PDB 5p8w Chain B Binding Site BS01

Receptor Information
>5p8w Chain B (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
Ligand information
Ligand IDO01
InChIInChI=1S/C9H12N4S/c1-5-9(14-6(2)11-5)8-3-7(4-10)12-13-8/h3H,4,10H2,1-2H3,(H,12,13)
InChIKeyIPDYKGULJOZYNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc(n1)C)c2cc([nH]n2)CN
ACDLabs 12.01n2c(sc(c1cc(CN)nn1)c2C)C
CACTVS 3.385Cc1sc(c(C)n1)c2cc(CN)[nH]n2
FormulaC9 H12 N4 S
Name[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine;
1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine
ChEMBL
DrugBank
ZINCZINC000584905638
PDB chain5p8w 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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PDB5p8w Crystal Structure of COMT complex
Resolution2.03 Å
Binding residue
(original residue number in PDB)		G66 Y68 M89 E90 I91 A118 S119 H142 W143
Binding residue
(residue number reindexed from 1)		G64 Y66 M87 E88 I89 A116 S117 H140 W141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170 E199
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:5p8w, PDBe:5p8w, PDBj:5p8w
PDBsum5p8w
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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