Structure of PDB 4pyq Chain B Binding Site BS01

Receptor Information
>4pyq Chain B (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 ID2X1
InChIInChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21)
InChIKeyLNSAAROLFORION-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C(=N)N)CN
CACTVS 3.385NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N
ACDLabs 12.01O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2
FormulaC15 H17 N5 O
Name4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
ChEMBL
DrugBank
ZINCZINC000098208341
PDB chain4pyq Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pyq Mapping the conformational space accessible to catechol-O-methyltransferase.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		I134 N135 P136 W186 D188
Binding residue
(residue number reindexed from 1)		I89 N90 P91 W141 D143
Annotation score1
Binding affinityMOAD: ic50=4.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D184 K187 D212 N213 E242
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:4pyq, PDBe:4pyq, PDBj:4pyq
PDBsum4pyq
PubMed25084335
UniProtP22734|COMT_RAT Catechol O-methyltransferase (Gene Name=Comt)

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