Structure of PDB 5p94 Chain A Binding Site BS02

Receptor Information
>5p94 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
VIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQM
LNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTL
LLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMK
VVDGLEKAIYQGP
Ligand information
Ligand ID76T
InChIInChI=1S/C28H23FN4O3/c29-22-6-4-19(5-7-22)20-12-24(27(35)26(34)13-20)28(36)31-15-18-3-1-2-17(10-18)14-30-23-8-9-25-21(11-23)16-32-33-25/h1-13,16,30,34-35H,14-15H2,(H,31,36)(H,32,33)
InChIKeyXPYHTFSFVXFLFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O)cc(c4)c5ccc(cc5)F)O)=O
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5
FormulaC28 H23 F N4 O3
Name5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide;
4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5p94 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5p94 Crystal Structure of a COMT complex
Resolution1.2 Å
Binding residue
(original residue number in PDB)		W38 M40 E90 I91 A118 S119 H142 W143 K144 N170 P174 L198 E199
Binding residue
(residue number reindexed from 1)		W36 M38 E88 I89 A116 S117 H140 W141 K142 N168 P172 L196 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5p94, PDBe:5p94, PDBj:5p94
PDBsum5p94
PubMed
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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