Structure of PDB 5p95 Chain A Binding Site BS02

Receptor Information
>5p95 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 ID77G
InChIInChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)18(31)11-15)23(33)26-8-2-1-3-9-30-13-29-19-21(25)27-12-28-22(19)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,28)
InChIKeyCEYCKYPNLWYIGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F
CACTVS 3.385Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
ACDLabs 12.01n1cn(c2c1c(N)ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F)O)O
FormulaC23 H23 F N6 O3
NameN-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
ChEMBL
DrugBank
ZINC
PDB chain5p95 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5p95 Crystal Structure of a COMT complex
Resolution1.3 Å
Binding residue
(original residue number in PDB)		W38 M40 D141 H142 W143 K144 N170 P174 E199
Binding residue
(residue number reindexed from 1)		W37 M39 D140 H141 W142 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:5p95, PDBe:5p95, PDBj:5p95
PDBsum5p95
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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