Structure of PDB 2obf Chain A Binding Site BS01

Receptor Information
>2obf Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWALRCLAQTFATGEVSGR
TLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNW
SMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPL
PADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYL
AGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVF
FAWAQKV
Ligand information
Ligand IDF83
InChIInChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
InChIKeyYTBGBMPLINFTBQ-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO)Cl
ACDLabs 10.04Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl
CACTVS 3.341OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
FormulaC16 H17 Cl N2 O3 S
Name(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBL
DrugBankDB07747
ZINCZINC000013607010
PDB chain2obf 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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PDB2obf Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 R44 V53 G54 L58 Y85 Y126 F182 E219 Y222
Binding residue
(residue number reindexed from 1)		Y12 N16 Y17 R21 V30 G31 L35 Y62 Y103 F159 E196 Y199
Annotation score1
Binding affinityMOAD: Ki=1.4nM
PDBbind-CN: -logKd/Ki=8.85,Ki=1.4nM
BindingDB: Ki=63nM
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:2obf, PDBe:2obf, PDBj:2obf
PDBsum2obf
PubMed17845018
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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