Structure of PDB 6jf0 Chain A Binding Site BS01

Receptor Information
>6jf0 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTDKSPFVIYDMNSLMM
GEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYKD
Ligand information
Ligand IDEB6
InChIInChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1
InChIKeyCEHNFAIQCQNZKE-LJAQVGFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC)Nc3ccccc3C(=O)c4ccccc4
CACTVS 3.385COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4ccccc4
FormulaC33 H27 N O7
Namemethyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
ChEMBL
DrugBank
ZINC
PDB chain6jf0 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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PDB6jf0 Cyclization Reaction-Based Turn-on Probe for Covalent Labeling of Target Proteins.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 L330 L353 F360 F363 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F64 C67 Q68 R70 S71 L112 L135 F142 F145 M146 H231 L251 Y255
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:6jf0, PDBe:6jf0, PDBj:6jf0
PDBsum6jf0
PubMed31991094
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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