Structure of PDB 3r8a Chain A Binding Site BS01

Receptor Information
>3r8a Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKDKSPFVIYDMNSLMMG
EDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
Q
Ligand information
Ligand IDHIG
InChIInChI=1S/C26H25N7/c1-4-23-28-24-15(2)13-16(3)27-26(24)33(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)25-29-31-32-30-25/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,29,30,31,32)/t22-/m0/s1
InChIKeyPACFDFGGIPMOKL-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C
OpenEye OEToolkits 1.7.0CCc1nc2c(cc(nc2n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C
CACTVS 3.370CCc1nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6
CACTVS 3.370CCc1nc2c(C)cc(C)nc2n1[C@H]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6
ACDLabs 12.01n1nnnc1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5nc4CC)C)C
FormulaC26 H25 N7
Name2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
ChEMBLCHEMBL1801712
DrugBank
ZINCZINC000000837921
PDB chain3r8a Chain A Residue 1 [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]
PDB3r8a Discovery of a Series of Imidazo[4,5-b]pyridines with Dual Activity at Angiotensin II Type 1 Receptor and Peroxisome Proliferator-Activated Receptor-gamma.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 I326 L330 V339 I341 S342 M348
Binding residue
(residue number reindexed from 1)		I62 G65 C66 R69 I107 L111 V120 I122 S123 M129
Annotation score1
Binding affinityBindingDB: EC50=591nM
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:3r8a, PDBe:3r8a, PDBj:3r8a
PDBsum3r8a
PubMed21557540
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]