Structure of PDB 3kqm Chain B Binding Site BS02

Receptor Information
>3kqm 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 IDES3
InChIInChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
InChIKeyFHZALEJIENDROK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(nc[nH]1)Br
CACTVS 3.352Brc1c[nH]cn1
FormulaC3 H3 Br N2
Name4-bromo-1H-imidazole
ChEMBLCHEMBL1232569
DrugBank
ZINCZINC000008294972
PDB chain3kqm 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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PDB3kqm Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y35 F182
Binding residue
(residue number reindexed from 1)		Y22 F169
Annotation score1
Binding affinityMOAD: Kd=170uM
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:3kqm, PDBe:3kqm, PDBj:3kqm
PDBsum3kqm
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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