Structure of PDB 1y0s Chain B Binding Site BS01

Receptor Information
>1y0s Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKGLV
WGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLL
KYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKF
EFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALE
FHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPL
LQEIYKDM
Ligand information
Ligand ID331
InChIInChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/t27-/m0/s1
InChIKeyVGSJXSLGVQINOL-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
ACDLabs 10.04Fc1ccc(c(F)c1)NC(=O)N(CCCCCCC)CCc2ccc(OC(C(=O)O)(CC)C)cc2
FormulaC27 H36 F2 N2 O4
Name(2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID;
GW2331
ChEMBLCHEMBL248906
DrugBank
ZINC
PDB chain1y0s Chain B Residue 479 [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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PDB1y0s Alteration of a Single Amino Acid in Peroxisome Proliferator-Activated Receptor-alpha (PPARalpha) Generates a PPAR delta Phenotype
Resolution2.65 Å
Binding residue
(original residue number in PDB)		W264 R284 C285 Q286 T288 T289 H323 I326 L330 I333 I363 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		W51 R66 C67 Q68 T70 T71 H105 I108 L112 I115 I145 H231 L251 Y255
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:1y0s, PDBe:1y0s, PDBj:1y0s
PDBsum1y0s
PubMed10809235
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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