Structure of PDB 3kqs Chain A Binding Site BS02

Receptor Information
>3kqs Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGR
TLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNW
SMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPL
PADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYL
AGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVF
FAWAQKV
Ligand information
Ligand IDAX7
InChIInChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
InChIKeyJWYUFVNJZUSCSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1[nH]c2ccccc2n1
ACDLabs 10.04n2c1ccccc1nc2N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)N
FormulaC7 H7 N3
Name1H-benzimidazol-2-amine
ChEMBLCHEMBL305513
DrugBank
ZINCZINC000016889973
PDB chain3kqs Chain A Residue 290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kqs Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Resolution2.005 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 V53 F182
Binding residue
(residue number reindexed from 1)		Y12 N16 Y17 V30 F159
Annotation score1
Binding affinityMOAD: Kd=6.3uM
PDBbind-CN: -logKd/Ki=5.20,Kd=6.3uM
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:3kqs, PDBe:3kqs, PDBj:3kqs
PDBsum3kqs
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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