Structure of PDB 4prg Chain A Binding Site BS01

Receptor Information
>4prg Chain A (length=270) 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
KKTETDMSLHPLLQEIYKDL
Ligand information
Ligand ID072
InChIInChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1
InChIKeyGHJJBEKMPCOSRH-LRHLLKFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC1N(C(=O)C(S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O
ACDLabs 10.04O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4
OpenEye OEToolkits 1.5.0CCCCCCC[C@H]1N(C(=O)[C@@H](S1)CC(=O)N(Cc2ccccc2)Cc3ccccc3)CCCCc4ccc(cc4)C(=O)O
CACTVS 3.341CCCCCCC[CH]1S[CH](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O
CACTVS 3.341CCCCCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc3ccccc3)C(=O)N1CCCCc4ccc(cc4)C(O)=O
FormulaC37 H46 N2 O4 S
Name(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE;
THIAZOLIDINONE;
GW0072
ChEMBL
DrugBank
ZINCZINC000014113867
PDB chain4prg Chain A 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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PDB4prg A peroxisome proliferator-activated receptor gamma ligand inhibits adipocyte differentiation.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L255 E259 F264 H266 A278 R280 I281 C285 R288 I326 Y327 M329 L333 I341 F360 M364
Binding residue
(residue number reindexed from 1)		L49 E53 F58 H60 A72 R74 I75 C79 R82 I120 Y121 M123 L127 I135 F154 M158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Ki=70nM
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:4prg, PDBe:4prg, PDBj:4prg
PDBsum4prg
PubMed10339548
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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