Structure of PDB 2g0h Chain A Binding Site BS01

Receptor Information
>2g0h Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDSP3
InChIInChI=1S/C21H12F7N3O2S2/c22-14-3-5-15(6-4-14)31-19(11-17(29-31)18-2-1-7-34-18)30-35(32,33)16-9-12(20(23,24)25)8-13(10-16)21(26,27)28/h1-11,30H
InChIKeyBQSKQGGQDUBLNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(cc(c1)C(F)(F)F)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
CACTVS 3.341Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4sccc4
FormulaC21 H12 F7 N3 O2 S2
NameN-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
ChEMBLCHEMBL208472
DrugBank
ZINCZINC000024800189
PDB chain2g0h Chain A Residue 101 [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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PDB2g0h Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 L330 V339 F360 F363 M364 K367 H449 L453 Y473
Binding residue
(residue number reindexed from 1)		F76 C79 Q80 R82 S83 L124 V133 F154 F157 M158 K161 H243 L247 Y267
Annotation score1
Binding affinityMOAD: ic50=22.7nM
PDBbind-CN: -logKd/Ki=7.64,IC50=22.7nM
BindingDB: IC50=23nM,EC50=0.78nM
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
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2g0h, PDBe:2g0h, PDBj:2g0h
PDBsum2g0h
PubMed16640330
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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