Structure of PDB 3kqt Chain A Binding Site BS02

Receptor Information
>3kqt 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 IDES7
InChIInChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)
InChIKeyXDFZKQJLNGNJAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1c2ccccc2nc1N
CACTVS 3.352Cn1c(N)nc2ccccc12
FormulaC8 H9 N3
Name1-methyl-1H-benzimidazol-2-amine
ChEMBLCHEMBL1232570
DrugBank
ZINCZINC000000163724
PDB chain3kqt 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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PDB3kqt Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Resolution2.399 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 V53 K57 F182
Binding residue
(residue number reindexed from 1)		Y12 N16 Y17 V30 K34 F159
Annotation score1
Binding affinityMOAD: Kd=4.6uM
PDBbind-CN: -logKd/Ki=5.34,Kd=4.6uM
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:3kqt, PDBe:3kqt, PDBj:3kqt
PDBsum3kqt
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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