Structure of PDB 3kqp Chain B Binding Site BS02

Receptor Information
>3kqp 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 IDES5
InChIInChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2
InChIKeyRJSRSRITMWVIQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Nc1ccc2ncccc2c1
OpenEye OEToolkits 1.7.0c1cc2cc(ccc2nc1)N
FormulaC9 H8 N2
Namequinolin-6-amine
ChEMBLCHEMBL99408
DrugBank
ZINCZINC000000163693
PDB chain3kqp 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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PDB3kqp 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 R44 F182 E219 Y222 M258
Binding residue
(residue number reindexed from 1)		Y22 N26 R31 F169 E206 Y209 M245
Annotation score1
Binding affinityMOAD: Kd=380uM
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:3kqp, PDBe:3kqp, PDBj:3kqp
PDBsum3kqp
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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