Structure of PDB 7bq2 Chain A Binding Site BS02

Receptor Information
>7bq2 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]
ADLKSLAKRIYEAYLKNFNMNKVKARVILSGPPFVIHDMETLCMAEKTLV
AKLVANKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLL
KYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKF
DFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLR
LHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPL
LQEIYRDMY
Ligand information
Ligand IDP7F
InChIInChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1
InChIKeyZHKNLJLMDFQVHJ-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC[C@H](C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3
OpenEye OEToolkits 2.0.6CCC(C(=O)O)Oc1cccc(c1)CN(CCCOc2ccc(cc2)OC)c3nc4ccccc4o3
CACTVS 3.385CC[CH](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O
CACTVS 3.385CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(O)=O
FormulaC28 H30 N2 O6
Name(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
ChEMBLCHEMBL247951
DrugBankDB15212
ZINC
PDB chain7bq2 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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PDB7bq2 PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 T279 S280 Y314 I317 F318 M320 L321 V332 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		F64 C66 C67 T70 S71 Y105 I108 F109 M111 L112 V123 M146 H231 Y255
Annotation score1
Binding affinityBindingDB: EC50=1nM
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:7bq2, PDBe:7bq2, PDBj:7bq2
PDBsum7bq2
PubMed33205029
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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