Structure of PDB 7wgl Chain B Binding Site BS01

Receptor Information
>7wgl Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKGLV
WLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLK
YGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFE
FAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEF
HLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLL
QEIYKD
Ligand information
Ligand IDPEM
InChIInChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIIBYAHWJQTYFKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl
ACDLabs 10.04O=C(c1ccc(Cl)cc1)NCCc2ccc(OC(C(=O)O)(C)C)cc2
FormulaC19 H20 Cl N O4
Name2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID
ChEMBLCHEMBL264374
DrugBankDB01393
ZINCZINC000003956919
PDB chain7wgl Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wgl Functional and Structural Insights into Human PPAR alpha / delta / gamma Subtype Selectivity of Bezafibrate, Fenofibric Acid, and Pemafibrate.
Resolution2.091 Å
Binding residue
(original residue number in PDB)		F246 C249 Q250 T252 T253 H287 L303 V305 I327 I328 H413 L433 Y437
Binding residue
(residue number reindexed from 1)		F63 C66 Q67 T69 T70 H104 L120 V122 I144 I145 H230 L250 Y254
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:7wgl, PDBe:7wgl, PDBj:7wgl
PDBsum7wgl
PubMed35563117
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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