Structure of PDB 7e5h Chain A Binding Site BS01

Receptor Information
>7e5h Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TADLKSLAKRIYEAYLKNFNMNKVKARVILSGPPFVIHDMETLCMAEKTL
VAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLND
QVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDI
MEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGI
VHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDA
ALHPLLQEIYRDMY
Ligand information
Ligand IDHW3
InChIInChI=1S/C26H25F2NO5/c1-3-18(26(31)32)12-16-4-10-23(33-2)21(13-16)25(30)29-15-17-5-11-24(22(28)14-17)34-20-8-6-19(27)7-9-20/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t18-/m0/s1
InChIKeyFKBICARWJMAAKA-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3ccc(cc3)F)OC)C(=O)O
CACTVS 3.385CC[C@@H](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@@H](Cc1ccc(c(c1)C(=O)NCc2ccc(c(c2)F)Oc3ccc(cc3)F)OC)C(=O)O
CACTVS 3.385CC[CH](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O
FormulaC26 H25 F2 N O5
Name(2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7e5h Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e5h Crystal Structures of the Human Peroxisome Proliferator-Activated Receptor (PPAR) alpha Ligand-Binding Domain in Complexes with a Series of Phenylpropanoic Acid Derivatives Generated by a Ligand-Exchange Soaking Method.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		I241 V255 F273 C275 C276 S280 Y314 F318 L321 M330 V332 H440
Binding residue
(residue number reindexed from 1)		I37 V51 F69 C71 C72 S76 Y110 F114 L117 M126 V128 H236
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:7e5h, PDBe:7e5h, PDBj:7e5h
PDBsum7e5h
PubMed34471048
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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