Structure of PDB 6l96 Chain B Binding Site BS01

Receptor Information
>6l96 Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKSLAKRIYEAYLKNFNMNKVKARVILSGKASNNPPFVIHDMETLCMAEK
TLVEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGV
YEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAM
KFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQ
SNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEI
YRDM
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 chain6l96 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6l96 Elucidation of Molecular Mechanism of a Selective PPAR alpha Modulator, Pemafibrate, through Combinational Approaches of X-ray Crystallography, Thermodynamic Analysis, and First-Principle Calculations.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 T279 S280 Y314 M320 L321 V324 M330 V332 M355 H440
Binding residue
(residue number reindexed from 1)		F60 C62 C63 T66 S67 Y101 M107 L108 V111 M117 V119 M142 H227
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:6l96, PDBe:6l96, PDBj:6l96
PDBsum6l96
PubMed31935812
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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