Structure of PDB 3kqw Chain B Binding Site BS02

Receptor Information
>3kqw Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQ
TFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRW
LQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQ
PLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLL
IGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQ
TGVDDVKGVFFAWAQKVG
Ligand information
Ligand IDES9
InChIInChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
InChIKeyNKLOLMQJDLMZRE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Clc1ccc2[nH]cnc2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)nc[nH]2
FormulaC7 H5 Cl N2
Name5-chloro-1H-benzimidazole
ChEMBLCHEMBL69098
DrugBank
ZINCZINC000005425423
PDB chain3kqw Chain B Residue 290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kqw Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Resolution2.486 Å
Binding residue
(original residue number in PDB)		Y35 N39 R44 K57 F182 M258
Binding residue
(residue number reindexed from 1)		Y22 N26 R31 K44 F169 M245
Annotation score1
Binding affinityMOAD: Kd=97uM
Enzymatic activity
Enzyme Commision number 2.1.1.28: phenylethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0004603 phenylethanolamine N-methyltransferase activity
GO:0005515 protein binding
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0042418 epinephrine biosynthetic process
GO:0042423 catecholamine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3kqw, PDBe:3kqw, PDBj:3kqw
PDBsum3kqw
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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