Structure of PDB 6l89 Chain A Binding Site BS01

Receptor Information
>6l89 Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSL
HPLLQEIYKDLY
Ligand information
Ligand IDE7C
InChIInChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1
InChIKeyNGOLMNWQNHWEKU-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[C]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
OpenEye OEToolkits 2.0.7CC(=CCc1cc(ccc1O)C[C@@]2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C
OpenEye OEToolkits 2.0.7CC(=CCc1cc(ccc1O)CC2(C(=C(C(=O)O2)O)c3ccc(cc3)O)C(=O)OC)C
CACTVS 3.385COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)O
FormulaC24 H24 O7
Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate;
Butyrolactone I
ChEMBLCHEMBL517026
DrugBank
ZINCZINC000027415691
PDB chain6l89 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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PDB6l89 Cyclin-Dependent Kinase 5 Inhibitor Butyrolactone I Elicits a Partial Agonist Activity of Peroxisome Proliferator-Activated Receptor gamma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 I341 S342 M364
Binding residue
(residue number reindexed from 1)		C70 R73 S74 I126 S127 M149
Annotation score1
Binding affinityMOAD: Ki=2.64uM
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:6l89, PDBe:6l89, PDBj:6l89
PDBsum6l89
PubMed32054125
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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