Structure of PDB 6ms7 Chain A Binding Site BS02

Receptor Information
>6ms7 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKIKFEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLD
LNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPF
GDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQ
DNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTE
TDMSLHPLLQEIYKD
Ligand information
Ligand IDV77
InChIInChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyAYARWYQDJCOTIK-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl
OpenEye OEToolkits 2.0.6CCCCCCCC(c1ccc(cc1)Cl)OCC(=O)O
OpenEye OEToolkits 2.0.6CCCCCCC[C@@H](c1ccc(cc1)Cl)OCC(=O)O
CACTVS 3.385CCCCCCC[CH](OCC(O)=O)c1ccc(Cl)cc1
CACTVS 3.385CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1
FormulaC16 H23 Cl O3
Name{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
ChEMBL
DrugBank
ZINC
PDB chain6ms7 Chain A Residue 600 [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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PDB6ms7 Identification and structural insight of an effective PPAR gamma modulator with improved therapeutic index for anti-diabetic drug discovery.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		F226 R288 A292 Y327 M329 I341 S342 H449
Binding residue
(residue number reindexed from 1)		F23 R78 A82 Y117 M119 I131 S132 H239
Annotation score1
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:6ms7, PDBe:6ms7, PDBj:6ms7
PDBsum6ms7
PubMed32190280
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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