Structure of PDB 3kqq Chain A Binding Site BS02

Receptor Information
>3kqq 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 IDES6
InChIInChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)
InChIKeyUEYQJQVBUVAELZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC(=O)C1=CC=CNC1=O
OpenEye OEToolkits 1.7.0C1=CNC(=O)C(=C1)C(=O)O
FormulaC6 H5 N O3
Name2-oxo-1,2-dihydropyridine-3-carboxylic acid
ChEMBLCHEMBL53297
DrugBank
ZINCZINC000008698121
PDB chain3kqq 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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PDB3kqq Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y35 Y40 V53 K57 F182 V272
Binding residue
(residue number reindexed from 1)		Y12 Y17 V30 K34 F159 V249
Annotation score1
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:3kqq, PDBe:3kqq, PDBj:3kqq
PDBsum3kqq
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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