Structure of PDB 3kpu Chain A Binding Site BS02
Receptor Information
>3kpu Chain A (length=257) Species:
9606
(Homo sapiens) [
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ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGR
TLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNW
SMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPL
PADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYL
AGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVF
FAWAQKV
Ligand information
Ligand ID
ES1
InChI
InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
InChIKey
PMZDQRJGMBOQBF-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.0
c1ccc2c(c1)c(ccn2)O
CACTVS 3.352
Oc1ccnc2ccccc12
Formula
C9 H7 N O
Name
quinolin-4-ol
ChEMBL
CHEMBL1232567
DrugBank
ZINC
ZINC000008579890
PDB chain
3kpu Chain A Residue 290 [
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Receptor-Ligand Complex Structure
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PDB
3kpu
Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
Y35 R44 K57 F182 M258 V269
Binding residue
(residue number reindexed from 1)
Y12 R21 K34 F159 M235 V246
Annotation score
1
Binding affinity
MOAD
: Kd=690uM
PDBbind-CN
: -logKd/Ki=3.16,Kd=690uM
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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Cellular Component
External links
PDB
RCSB:3kpu
,
PDBe:3kpu
,
PDBj:3kpu
PDBsum
3kpu
PubMed
20642456
UniProt
P11086
|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)
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