Structure of PDB 7e5f Chain A Binding Site BS01

Receptor Information
>7e5f 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 IDS44
InChIInChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22-,23+,24-,25-,32-/m0/s1
InChIKeyGUFHDBFHNDUDJA-ZQPQWVRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O
CACTVS 3.341CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
ACDLabs 10.04O=C(O)C(CC)Cc1cc(c(OCCC)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4)C5
OpenEye OEToolkits 1.5.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O
CACTVS 3.341CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
FormulaC32 H41 N O4
Name(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid;
(S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid
ChEMBL
DrugBank
ZINC
PDB chain7e5f 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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PDB7e5f 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.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		L247 F273 C276 T279 S280 Y314 M325 M330 V332 M355 F359 H440
Binding residue
(residue number reindexed from 1)		L43 F69 C72 T75 S76 Y110 M121 M126 V128 M151 F155 H236
Annotation score1
Binding affinityBindingDB: EC50=54nM
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:7e5f, PDBe:7e5f, PDBj:7e5f
PDBsum7e5f
PubMed34471048
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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