Structure of PDB 5gtn Chain A Binding Site BS02

Receptor Information
>5gtn 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]
DQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKIKFKHITSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDQ35
InChIInChI=1S/C33H35N3O9/c1-6-28(29-19-27(35-45-29)22-12-14-24(15-13-22)44-33(2,3)30(37)38)43-32(40)36(20-21-10-8-7-9-11-21)31(39)34-23-16-25(41-4)18-26(17-23)42-5/h7-19,28H,6,20H2,1-5H3,(H,34,39)(H,37,38)/t28-/m1/s1
InChIKeyWSCPDRVLOQMVLP-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4
CACTVS 3.385CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4
OpenEye OEToolkits 2.0.6CC[C@H](c1cc(no1)c2ccc(cc2)OC(C)(C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)OC)OC
OpenEye OEToolkits 2.0.6CCC(c1cc(no1)c2ccc(cc2)OC(C)(C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)OC)OC
FormulaC33 H35 N3 O9
Name2-[4-[5-[(1~{R})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
ChEMBLCHEMBL3585575
DrugBank
ZINCZINC000220931040
PDB chain5gtn Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gtn Structural basis for differential activities of enantiomeric PPAR gamma agonists: Binding of S35 to the alternate site.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R280 I281 G284 C285 Q286 R288 S289 H323 I326 L330 M334 I341 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		R74 I75 G78 C79 Q80 R82 S83 H117 I120 L124 M128 I135 M158 H243 L263 Y267
Annotation score1
Binding affinityBindingDB: EC50=0.380000nM
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:5gtn, PDBe:5gtn, PDBj:5gtn
PDBsum5gtn
PubMed28342850
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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