Structure of PDB 1hnn Chain A Binding Site BS02

Receptor Information
>1hnn Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVS
GRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAF
NWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPA
PLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESW
YLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKG
VFFAWAQKVGL
Ligand information
Ligand IDSKF
InChIInChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
InChIKeyUGLLZXSYRBMNOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc2c(c1)CNCC2)N
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)CNCC2
CACTVS 3.341N[S](=O)(=O)c1ccc2CCNCc2c1
FormulaC9 H12 N2 O2 S
Name1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
ChEMBLCHEMBL26717
DrugBankDB03468
ZINCZINC000020397736
PDB chain1hnn Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hnn Getting the adrenaline going: crystal structure of the adrenaline-synthesizing enzyme PNMT.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 R44 V53 K57 F182 E219 M258
Binding residue
(residue number reindexed from 1)		Y14 N18 Y19 R23 V32 K36 F161 E198 M237
Annotation score1
Binding affinityMOAD: Ki=0.58uM
PDBbind-CN: -logKd/Ki=6.24,Ki=0.58uM
BindingDB: Ki=280nM
Enzymatic activity
Catalytic site (original residue number in PDB) E185 E219
Catalytic site (residue number reindexed from 1) E164 E198
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:1hnn, PDBe:1hnn, PDBj:1hnn
PDBsum1hnn
PubMed11591352
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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