Structure of PDB 2onz Chain B Binding Site BS02

Receptor Information
>2onz Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWALRCLAQ
TFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRW
LQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQ
PLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLL
IGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQ
TGVDDVKGVFFAWAQKVG
Ligand information
Ligand IDTMJ
InChIInChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
InChIKeyUVSIFVBCHJEYJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl
CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1
ACDLabs 10.04Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3
FormulaC15 H15 Cl N2 O2 S
NameN-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBLCHEMBL286497
DrugBankDB08631
ZINCZINC000013766750
PDB chain2onz Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2onz Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y535 N539 Y540 R544 V553 G554 L558 Y585 Y626 F682 E719 Y722 D767
Binding residue
(residue number reindexed from 1)		Y22 N26 Y27 R31 V40 G41 L45 Y72 Y113 F169 E206 Y209 D254
Annotation score1
Binding affinityBindingDB: Ki=210nM
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:2onz, PDBe:2onz, PDBj:2onz
PDBsum2onz
PubMed17845018
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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