Structure of PDB 5lr6 Chain A Binding Site BS01

Receptor Information
>5lr6 Chain A (length=212) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLMKVV
DGLEKAIYQGPS
Ligand information
Ligand ID731
InChIInChI=1S/C19H21N5OS/c1-13-18(26-14(2)20-13)16-12-17(22-21-16)19(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22)
InChIKeyXLKHZSCZDIPGBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4
CACTVS 3.385Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
FormulaC19 H21 N5 O S
Name[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
ChEMBL
DrugBank
ZINCZINC000023125538
PDB chain5lr6 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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PDB5lr6 Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M40 G66 Y68 M89 E90 I91 A118 S119 H142 W143
Binding residue
(residue number reindexed from 1)		M39 G64 Y66 M87 E88 I89 A116 S117 H140 W141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K144 D169 N170
Catalytic site (residue number reindexed from 1) D139 K142 D167 N168
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:5lr6, PDBe:5lr6, PDBj:5lr6
PDBsum5lr6
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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