Structure of PDB 1hnn Chain B Binding Site BS02

Receptor Information
>1hnn Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQ
TFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRW
LQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQ
PLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLL
IGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQ
TGVDDVKGVFFAWAQKV
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 B Residue 3002 [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)		Y535 N539 Y540 R544 V553 K557 F682 E719 D767 V769
Binding residue
(residue number reindexed from 1)		Y22 N26 Y27 R31 V40 K44 F169 E206 D254 V256
Annotation score1
Binding affinityMOAD: Ki=0.58uM
BindingDB: Ki=280nM
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:1hnn, PDBe:1hnn, PDBj:1hnn
PDBsum1hnn
PubMed11591352
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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