Structure of PDB 2q6s Chain B Binding Site BS01

Receptor Information
>2q6s Chain B (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIHPLLQEI
YKD
Ligand information
Ligand IDPLB
InChIInChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
InChIKeyVNDRRWBKNSHALL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
ACDLabs 10.04Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
OpenEye OEToolkits 1.5.0c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl
FormulaC18 H11 Cl2 N3 O4
Name2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID;
5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
ChEMBLCHEMBL1204498
DrugBankDB08402
ZINCZINC000012358153
PDB chain2q6s Chain B Residue 5001 [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]
PDB2q6s Partial Agonists Activate PPARgamma Using a Helix 12 Independent Mechanism
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L255 E259 F264 H266 I281 G284 C285 R288 L330 I341 S342 M348
Binding residue
(residue number reindexed from 1)		L49 E53 F58 H60 I68 G71 C72 R75 L117 I128 S129 M135
Annotation score1
Binding affinityBindingDB: EC50=1300nM
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:2q6s, PDBe:2q6s, PDBj:2q6s
PDBsum2q6s
PubMed17937915
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]