Structure of PDB 6zly Chain A Binding Site BS01

Receptor Information
>6zly Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGV
HEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAV
KFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLK
LNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEI
YK
Ligand information
Ligand IDQMH
InChIInChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyICRSRJPPVADSGE-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O
CACTVS 3.385CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O
CACTVS 3.385CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O
FormulaC18 H27 N O4
Name(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
ChEMBLCHEMBL4741141
DrugBank
ZINC
PDB chain6zly 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]
PDB6zly A Novel N-Substituted Valine Derivative with Unique Peroxisome Proliferator-Activated Receptor gamma Binding Properties and Biological Activities.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 Y327 M329 L330 H449 Y473
Binding residue
(residue number reindexed from 1)		F60 C63 Q64 R66 S67 H101 Y105 M107 L108 H227 Y251
Annotation score1
Binding affinityMOAD: Kd=94nM
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:6zly, PDBe:6zly, PDBj:6zly
PDBsum6zly
PubMed33142057
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]