Structure of PDB 2opb Chain A Binding Site BS01

Receptor Information
>2opb 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 IDF21
InChIInChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKeySBUKSNPHYWXCDG-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF
ACDLabs 10.04O=S(=O)(N1CCSCC1)c2ccc3c(c2)CNC(CF)C3
CACTVS 3.341FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCSCC3)CNC(C2)CF
CACTVS 3.341FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
FormulaC14 H19 F N2 O2 S2
Name(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE;
3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBLCHEMBL177749
DrugBankDB07739
ZINCZINC000013581950
PDB chain2opb Chain A Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2opb Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y35 N39 Y40 R44 V53 F182 E219 Y222 M258 D267
Binding residue
(residue number reindexed from 1)		Y12 N16 Y17 R21 V30 F159 E196 Y199 M235 D244
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.74,Ki=1.8nM
BindingDB: Ki=1200nM
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:2opb, PDBe:2opb, PDBj:2opb
PDBsum2opb
PubMed17845018
UniProtP11086|PNMT_HUMAN Phenylethanolamine N-methyltransferase (Gene Name=PNMT)

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