Structure of PDB 3kqs Chain A

Receptor sequence
>3kqsA (length=257) Species: 9606 (Homo sapiens) [Search protein sequence]
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGR
TLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNW
SMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPL
PADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYL
AGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVF
FAWAQKV
3D structure
PDB3kqs Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors.
ChainA
Resolution2.005 Å
3D
structure
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Enzymatic activity
Enzyme Commision number 2.1.1.28: phenylethanolamine N-methyltransferase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 SAH A Y27 Y35 Y40 G79 S80 T83 Y85 D101 F102 L103 N106 D158 V159 A181 F182 C183 V187 Y4 Y12 Y17 G56 S57 T60 Y62 D78 F79 L80 N83 D135 V136 A158 F159 C160 V164
BS02 AX7 A Y35 N39 Y40 V53 F182 Y12 N16 Y17 V30 F159 MOAD: Kd=6.3uM
PDBbind-CN: -logKd/Ki=5.20,Kd=6.3uM
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:3kqs, PDBe:3kqs, PDBj:3kqs
PDBsum3kqs
PubMed20642456
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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