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Structure of PDB 2o9i Chain B Binding Site BS02

Receptor Information
>2o9i Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSREEAAKWSQVRK
DLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGI
ISFAKVISYFRDLPIEDQISLLKGAAFELSQLRFNTVFNAETGTWECGRL
SYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRP
GVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSIN
AQHTQRLLRIQDIHPFATPLMQELFGITG
Ligand information
Ligand ID444
InChIInChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChIKeySGIWFELWJPNFDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.341OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
FormulaC17 H12 F9 N O3 S
NameN-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
ChEMBLCHEMBL62136
DrugBankDB07080
ZINCZINC000001550221
PDB chain2o9i Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2o9i Crystal structure of the PXR-T1317 complex provides a scaffold to examine the potential for receptor antagonism.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L1209 M1243 Q1285 F1288 W1299 Y1306 M1323 H1327 H1407 L1411 F1420
Binding residue
(residue number reindexed from 1)		L55 M89 Q131 F134 W145 Y152 M169 H173 H253 L257 F266
Annotation score1
Binding affinityBindingDB: EC50=36nM,IC50=40nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:2o9i, PDBe:2o9i, PDBj:2o9i
PDBsum2o9i
PubMed17215127
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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