Structure of PDB 1kkq Chain A Binding Site BS02

Receptor Information
>1kkq Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TADLKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCM
AEKTLVAKLVANGIQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFAN
LDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRK
PFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEK
MQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKK
TESDAALHPLLQEIYRDMY
Ligand information
Ligand ID471
InChIInChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1
InChIKeyTYEFSRMOUXWTDN-DYQICHDWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)NC[C@H](Cc1ccc(cc1)OCCc2c(oc(n2)c3ccccc3)C)N/C(=C\C(=O)c4ccc(cc4)C(F)(F)F)/C
CACTVS 3.341CCC(=O)NC[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)NC(C)=CC(=O)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.5.0CCC(=O)NCC(Cc1ccc(cc1)OCCc2c(oc(n2)c3ccccc3)C)NC(=CC(=O)c4ccc(cc4)C(F)(F)F)C
ACDLabs 10.04FC(F)(F)c1ccc(cc1)C(=O)\C=C(/NC(CNC(=O)CC)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4)C
CACTVS 3.341CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)N\C(C)=C/C(=O)c4ccc(cc4)C(F)(F)F
FormulaC35 H36 F3 N3 O4
NameN-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
ChEMBLCHEMBL500272
DrugBank
ZINCZINC000017654911
PDB chain1kkq Chain A Residue 775 [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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PDB1kkq Structural basis for antagonist-mediated recruitment of nuclear co-repressors by PPARalpha.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L254 I272 F273 C275 C276 Y314 V332 I354 H440
Binding residue
(residue number reindexed from 1)		L55 I73 F74 C76 C77 Y115 V133 I155 H241
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.62,IC50=0.24uM
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:1kkq, PDBe:1kkq, PDBj:1kkq
PDBsum1kkq
PubMed11845213
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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