Structure of PDB 6dha Chain A Binding Site BS01

Receptor Information
>6dha 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]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQE
IYKDL
Ligand information
Ligand IDGFV
InChIInChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17-/m0/s1
InChIKeyOXVFDZYQLGRLCD-SJCJKPOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3)O
CACTVS 3.385C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
CACTVS 3.385C[CH](O)c1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
ACDLabs 12.01C(Oc2ccc(CC1C(NC(=O)S1)=O)cc2)Cc3ncc(C(C)O)cc3
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(nc1)CCOc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3)O
FormulaC19 H20 N2 O4 S
NameHydroxy Pioglitazone (M-IV);
(5S)-5-{[4-(2-{5-[(1S)-1-hydroxyethyl]pyridin-2-yl}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione
ChEMBL
DrugBank
ZINCZINC000006713967
PDB chain6dha Chain A Residue 501 [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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PDB6dha Structural Basis of Altered Potency and Efficacy Displayed by a Major in Vivo Metabolite of the Antidiabetic PPAR gamma Drug Pioglitazone.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		I281 F282 G284 C285 Q286 S289 H323 I341 M348 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		I60 F61 G63 C64 Q65 S68 H102 I120 M127 M143 H228 Y252
Annotation score1
Binding affinityMOAD: Kd=708nM
PDBbind-CN: -logKd/Ki=5.68,IC50=2.1uM
BindingDB: EC50=1300nM,Ki=1200nM,Kd=708nM,IC50=13000nM
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:6dha, PDBe:6dha, PDBj:6dha
PDBsum6dha
PubMed30676741
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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