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Structure of PDB 3hcf Chain A Binding Site BS01

Receptor Information
>3hcf 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 IDLT5
InChIInChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1
InChIKeyRRBRWAPWPGAJMA-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(F)(F)F)C(CN)O
CACTVS 3.341NC[CH](O)c1cccc(c1)C(F)(F)F
CACTVS 3.341NC[C@H](O)c1cccc(c1)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(F)(F)F)[C@H](CN)O
ACDLabs 10.04FC(F)(F)c1cccc(c1)C(O)CN
FormulaC9 H10 F3 N O
Name(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol;
3-Trifluoromethyl phenylethanolamine
ChEMBL
DrugBankDB08129
ZINCZINC000001566179
PDB chain3hcf Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hcf Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity.
Resolution2.702 Å
Binding residue
(original residue number in PDB)		R44 F182 E219 Y222 M258
Binding residue
(residue number reindexed from 1)		R21 F159 E196 Y199 M235
Annotation score2
Binding affinityBindingDB: Kd=2400nM
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:3hcf, PDBe:3hcf, PDBj:3hcf
PDBsum3hcf
PubMed19570037
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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