Structure of PDB 2q5g Chain A Binding Site BS01

Receptor Information
>2q5g Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKAFSKHIYNAYLKNFNMTKKKARSILTGKATAPFVIHDIETLWQAEKG
LVWEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGV
HEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAV
KFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQ
ANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKPLLQEIYK
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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2q5g Design of a partial PPARdelta agonist.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M228 L255 V281 R284 C285 T288 T292 F327 M329 L330 I333 H449 M453
Binding residue
(residue number reindexed from 1)		M19 L44 V59 R62 C63 T66 T70 F105 M107 L108 I111 H227 M231
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2q5g, PDBe:2q5g, PDBj:2q5g
PDBsum2q5g
PubMed17560785
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

[Back to BioLiP]