Structure of PDB 5p9e Chain A Binding Site BS02

Receptor Information
>5p9e Chain A (length=214) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMD
AVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQ
MLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDT
LLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYM
KVVDGLEKAIYQGP
Ligand information
Ligand ID77S
InChIInChI=1S/C24H21FN4O3/c25-18-8-6-16(7-9-18)17-13-19(23(31)20(30)14-17)24(32)26-11-10-21-27-22(29-28-21)12-15-4-2-1-3-5-15/h1-9,13-14,30-31H,10-12H2,(H,26,32)(H,27,28,29)
InChIKeyXLPJSCUSQUKSJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3)Cc4ccccc4)O)O
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F
FormulaC24 H21 F N4 O3
NameN-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
ChEMBL
DrugBank
ZINC
PDB chain5p9e Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5p9e Crystal Structure of a COMT complex
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W38 M40 G66 E90 M91 D141 H142 K144 N170 P174 E199
Binding residue
(residue number reindexed from 1)		W37 M39 G65 E89 M90 D140 H141 K143 N169 P173 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5p9e, PDBe:5p9e, PDBj:5p9e
PDBsum5p9e
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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