Structure of PDB 4pyl Chain A Binding Site BS03

Receptor Information
>4pyl 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]
TKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAV
IREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEMNPDYAAITQQML
NFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLL
LEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKV
VDGLEKAIYQGPS
Ligand information
Ligand IDTCW
InChIInChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyMIQPIUSUKVNLNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
CACTVS 3.370Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
FormulaC14 H11 N O5
NameTolcapone;
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
ChEMBLCHEMBL1324
DrugBankDB00323
ZINCZINC000035342789
PDB chain4pyl Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pyl Mapping the conformational space accessible to catechol-O-methyltransferase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W81 M83 D184 W186 K187 N213 P217 E242
Binding residue
(residue number reindexed from 1)		W35 M37 D138 W140 K141 N167 P171 E196
Annotation score1
Binding affinityBindingDB: IC50=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D184 K187 D212 N213 E242
Catalytic site (residue number reindexed from 1) D138 K141 D166 N167 E196
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:4pyl, PDBe:4pyl, PDBj:4pyl
PDBsum4pyl
PubMed25084335
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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