Structure of PDB 8bf2 Chain A Binding Site BS01

Receptor Information
>8bf2 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYKDLY
Ligand information
Ligand IDQGL
InChIInChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyDJDSLBVSSOQSLW-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)O
OpenEye OEToolkits 3.1.0.0CCCCC(CC)COC(=O)c1ccccc1C(=O)O
CACTVS 3.385CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
CACTVS 3.385CCCC[C@H](CC)COC(=O)c1ccccc1C(O)=O
FormulaC16 H22 O4
Name2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid;
MEHP
ChEMBL
DrugBank
ZINCZINC000001529634
PDB chain8bf2 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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PDB8bf2 Structural basis of the activation of PPAR gamma by the plasticizer metabolites MEHP and MINCH.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 S289 H323 I326 Y327 H449 Y473
Binding residue
(residue number reindexed from 1)		F64 C67 Q68 S71 H105 I108 Y109 H231 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:8bf2, PDBe:8bf2, PDBj:8bf2
PDBsum8bf2
PubMed36841188
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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