Structure of PDB 2q5g Chain B Binding Site BS01

Receptor Information
>2q5g Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKGLV
WEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHE
AIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKF
NALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQAN
HPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKT
Ligand information
Ligand ID1FA
InChIInChI=1S/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39)
InChIKeyAKQAEZPFLKFQCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F
CACTVS 3.341OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15
ACDLabs 10.04FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5
FormulaC32 H27 F3 N2 O4 S
Name[(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN- 4-YL)OXY]ACETIC ACID;
{7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC ACID
ChEMBLCHEMBL400300
DrugBank
ZINCZINC000028954799
PDB chain2q5g Chain B Residue 502 [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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PDB2q5g Design of a partial PPARdelta agonist.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M228 L255 F282 R284 C285 Q286 T288 T292 M329 L330 I333 L339 V341 V348 I363 I364 K367 H449
Binding residue
(residue number reindexed from 1)		M20 L42 F58 R60 C61 Q62 T64 T68 M105 L106 I109 L115 V117 V124 I139 I140 K143 H225
Annotation score1
Binding affinityBindingDB: EC50=130nM
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:2q5g, PDBe:2q5g, PDBj:2q5g
PDBsum2q5g
PubMed17560785
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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