Structure of PDB 3hcc Chain A Binding Site BS01

Receptor Information
>3hcc Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSG
RTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFN
WSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAP
LPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWY
LAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGV
FFAWAQKVG
Ligand information
Ligand IDLT3
InChIInChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
InChIKeyHHIJEPNAHYLKPE-RNSXUZJQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@H]1[C@H]2CC[C@@H]1c3c2cccc3C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)C(F)(F)F)C3CCC2C3N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)C(F)(F)F)[C@H]3CC[C@@H]2[C@@H]3N
CACTVS 3.341N[CH]1[CH]2CC[CH]1c3c2cccc3C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cccc2c1C3CCC2C3N
FormulaC12 H12 F3 N
Name(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine
ChEMBL
DrugBank
ZINCZINC000026290186
PDB chain3hcc Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hcc Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 R44 F182 E219 Y222 M258
Binding residue
(residue number reindexed from 1)		Y13 N17 Y18 R22 F160 E197 Y200 M236
Annotation score1
Binding affinityMOAD: Ki=13uM
BindingDB: Ki=13000nM
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:3hcc, PDBe:3hcc, PDBj:3hcc
PDBsum3hcc
PubMed19570037
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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