Structure of PDB 6k0t Chain A Binding Site BS02

Receptor Information
>6k0t Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDLY
Ligand information
Ligand IDCTU
InChIInChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+
InChIKeyYMJQPWIALYBIJM-MFKUBSTISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27
CACTVS 3.385CC(/C1=NOC(=O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc\27
OpenEye OEToolkits 2.0.7CC(=C1c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC(=O)N7
OpenEye OEToolkits 2.0.7C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7
FormulaC29 H22 Cl F N4 O3
Name3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
ChEMBLCHEMBL4570541
DrugBank
ZINC
PDB chain6k0t 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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PDB6k0t Development of a novel class of peroxisome proliferator-activated receptor (PPAR) gamma ligands as an anticancer agent with a unique binding mode based on a non-thiazolidinedione scaffold.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F282 Q283 C285 S289 H323 I326 Y327 M364 H449 L452 I456 M463 Y473
Binding residue
(residue number reindexed from 1)		F66 Q67 C69 S73 H107 I110 Y111 M148 H233 L236 I240 M247 Y257
Annotation score1
Binding affinityBindingDB: EC50=2.5nM
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:6k0t, PDBe:6k0t, PDBj:6k0t
PDBsum6k0t
PubMed31623970
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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