Structure of PDB 5p9a Chain A Binding Site BS02

Receptor Information
>5p9a Chain A (length=213) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDA
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
Ligand information
Ligand ID77N
InChIInChI=1S/C22H21FN6O4/c23-15-3-1-13(2-4-15)14-9-16(19(31)17(30)10-14)22(32)25-5-7-33-8-6-29-12-28-18-20(24)26-11-27-21(18)29/h1-4,9-12,30-31H,5-8H2,(H,25,32)(H2,24,26,27)
InChIKeyMBDKBZKJWMEJRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
ACDLabs 12.01n1cn(c2c1c(ncn2)N)CCOCCNC(c3c(c(cc(c3)c4ccc(F)cc4)O)O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncnc4N)F
FormulaC22 H21 F N6 O4
NameN-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
ChEMBL
DrugBank
ZINC
PDB chain5p9a 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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PDB5p9a Crystal Structure of a COMT complex
Resolution1.91 Å
Binding residue
(original residue number in PDB)		W38 M40 E90 M91 A118 S119 D141 H142 W143 K144 N170 P174 E199
Binding residue
(residue number reindexed from 1)		W36 M38 E88 M89 A116 S117 D139 H140 W141 K142 N168 P172 E197
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:5p9a, PDBe:5p9a, PDBj:5p9a
PDBsum5p9a
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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