Structure of PDB 4pvu Chain B Binding Site BS01

Receptor Information
>4pvu Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKY
GVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQE
IY
Ligand information
Ligand IDMGZ
InChIInChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m1/s1
InChIKeyDDTQLPXXNHLBAB-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
CACTVS 3.385OC(=O)[CH](Oc1cccc(c1)C(F)(F)F)c2ccc(Cl)cc2
ACDLabs 12.01Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)O)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)O[C@H](c2ccc(cc2)Cl)C(=O)O)C(F)(F)F
FormulaC15 H10 Cl F3 O3
Name(2R)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid;
Metaglidasen
ChEMBLCHEMBL3341939
DrugBank
ZINCZINC000038846715
PDB chain4pvu Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pvu On the metabolically active form of metaglidasen: improved synthesis and investigation of its peculiar activity on peroxisome proliferator-activated receptors and skeletal muscles.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		C285 R288 I341 S342
Binding residue
(residue number reindexed from 1)		C65 R68 I121 S122
Annotation score1
Binding affinityBindingDB: IC50=220nM,EC50=10000nM
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:4pvu, PDBe:4pvu, PDBj:4pvu
PDBsum4pvu
PubMed25641779
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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