Structure of PDB 3kpw Chain A Binding Site BS02

Receptor Information
>3kpw 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 ID1SQ
InChIInChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
InChIKeyOSILBMSORKFRTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(cc1)cccc2)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2N
CACTVS 3.341Nc1nccc2ccccc12
FormulaC9 H8 N2
NameISOQUINOLIN-1-AMINE;
1-AMINO-ISOQUINOLINE
ChEMBLCHEMBL62083
DrugBank
ZINCZINC000000154817
PDB chain3kpw 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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PDB3kpw 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 N39 Y40 K57 F182 V269
Binding residue
(residue number reindexed from 1)		Y12 N16 Y17 K34 F159 V246
Annotation score1
Binding affinityMOAD: Kd=14uM
PDBbind-CN: -logKd/Ki=4.85,Kd=14uM
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:3kpw, PDBe:3kpw, PDBj:3kpw
PDBsum3kpw
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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