Structure of PDB 2pob Chain A Binding Site BS01

Receptor Information
>2pob Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGE
DKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKY
GVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEF
AVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQ
LKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQ
EIYKD
Ligand information
Ligand IDGW4
InChIInChI=1S/C36H35N3O4/c1-25-33(39-36(43-25)29-13-7-4-8-14-29)21-22-42-31-19-17-27(18-20-31)23-30(24-37-26(2)40)38-34-16-10-9-15-32(34)35(41)28-11-5-3-6-12-28/h3-20,30,38H,21-24H2,1-2H3,(H,37,40)/t30-/m0/s1
InChIKeyWCJXONGEWJNZQV-PMERELPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(CNC(=O)C)Nc4ccccc4C(=O)c5ccccc5
CACTVS 3.341CC(=O)NC[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)Nc4ccccc4C(=O)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](CNC(=O)C)Nc4ccccc4C(=O)c5ccccc5
ACDLabs 10.04O=C(c1ccccc1)c2ccccc2NC(CNC(=O)C)Cc5ccc(OCCc3nc(oc3C)c4ccccc4)cc5
CACTVS 3.341CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)Nc4ccccc4C(=O)c5ccccc5
FormulaC36 H35 N3 O4
NameN-[(2S)-2-[(2-BENZOYLPHENYL)AMINO]-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL]ACETAMIDE
ChEMBLCHEMBL230259
DrugBank
ZINCZINC000016052390
PDB chain2pob Chain A Residue 478 [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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PDB2pob Cocrystal structure guided array synthesis of PPARgamma inverse agonists
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 H323 I326 I341 F360 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F62 C65 Q66 S69 H103 I106 I121 F140 F143 M144 H229 Y253
Annotation score1
Binding affinityBindingDB: EC50=1000nM,Ki=138nM,IC50=1585nM
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:2pob, PDBe:2pob, PDBj:2pob
PDBsum2pob
PubMed17533125
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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