Structure of PDB 3hca Chain A Binding Site BS02

Receptor Information
>3hca Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGR
TLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNW
SMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPL
PADALVSAFCLQAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYL
AGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVF
FAWAQKVG
Ligand information
Ligand IDOTR
InChIInChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
InChIKeyQHGUCRYDKWKLMG-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC[CH](O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(CN)O)O
CACTVS 3.341NC[C@H](O)c1ccc(O)cc1
ACDLabs 10.04OC(c1ccc(O)cc1)CN
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](CN)O)O
FormulaC8 H11 N O2
Name4-(2R-AMINO-1-HYDROXYETHYL)PHENOL;
R-OCTOPAMINE
ChEMBLCHEMBL1160703
DrugBank
ZINCZINC000000388198
PDB chain3hca Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hca Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R44 F182 E219 Y222 D267
Binding residue
(residue number reindexed from 1)		R21 F159 E196 Y199 D244
Annotation score5
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:3hca, PDBe:3hca, PDBj:3hca
PDBsum3hca
PubMed19570037
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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