Structure of PDB 9ck0 Chain A Binding Site BS02

Receptor Information
>9ck0 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMM
GEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFV
NLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLR
KPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIE
DIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIK
KTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDEDK
InChIInChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyQTQMRBZOBKYXCG-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
OpenEye OEToolkits 2.0.6CN(CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
CACTVS 3.385CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
CACTVS 3.385CN(CCOc1ccc(C[CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
FormulaC30 H29 N3 O4
Name(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
ChEMBLCHEMBL434063
DrugBank
ZINCZINC000001490073
PDB chain9ck0 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

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PDB9ck0 Cocrystal of PPARg LBD with NFKBIB / IKBB peptide containing N-anchor motif LxxLL and agonist GW1929
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 S289 H323 L330 I341 F363 H449 Y473
Binding residue
(residue number reindexed from 1)		F75 G77 C78 S82 H116 L123 I134 F156 H242 Y266
Annotation score1
External links
PDB RCSB:9ck0, PDBe:9ck0, PDBj:9ck0
PDBsum9ck0
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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