Structure of PDB 4yt1 Chain B Binding Site BS01

Receptor Information
>4yt1 Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGE
DKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYK
Ligand information
Ligand IDJJB
InChIInChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)
InChIKeyJNDTXHSMALXHGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)Cc4ccccc4
CACTVS 3.385CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)Cc4ccccc4
ACDLabs 12.01O=S(=O)(NC(c3cc(CNC(c1ccc(cc1)c2ncccn2)=O)c(OCCC)cc3)=O)Cc4ccccc4
FormulaC29 H28 N4 O5 S
NameN-(benzylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
ChEMBLCHEMBL3589241
DrugBank
ZINCZINC000474607106
PDB chain4yt1 Chain B Residue 901 [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]
PDB4yt1 Peroxisome proliferator-activated receptor gamma (PPAR gamma ) has multiple binding points that accommodate ligands in various conformations: Structurally similar PPAR gamma partial agonists bind to PPAR gamma LBD in different conformations
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H266 I281 C285 R288 A292 E295 M329 L330 I341
Binding residue
(residue number reindexed from 1)		H57 I64 C68 R71 A75 E78 M112 L113 I124
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4yt1, PDBe:4yt1, PDBj:4yt1
PDBsum4yt1
PubMed26025876
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]