Structure of PDB 2gtk Chain A Binding Site BS02

Receptor Information
>2gtk Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
Ligand information
Ligand ID208
InChIInChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyPAWOPJKHTZCKMT-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc2c(c1)ccn2Cc3c(oc(n3)c4ccccc4Cl)C)C(=O)O
ACDLabs 10.04O=C(O)C(OCC)Cc1cc2c(cc1)n(cc2)Cc3nc(oc3C)c4c(Cl)cccc4
CACTVS 3.341CCO[C@@H](Cc1ccc2n(Cc3nc(oc3C)c4ccccc4Cl)ccc2c1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc2c(c1)ccn2Cc3c(oc(n3)c4ccccc4Cl)C)C(=O)O
CACTVS 3.341CCO[CH](Cc1ccc2n(Cc3nc(oc3C)c4ccccc4Cl)ccc2c1)C(O)=O
FormulaC24 H23 Cl N2 O4
Name(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
ChEMBL
DrugBankDB06908
ZINCZINC000003942732
PDB chain2gtk Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gtk Structure-based design of indole propionic acids as novel PPARalpha/gamma co-agonists
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 R288 S289 H323 L330 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		I62 F63 C66 R69 S70 H104 L111 M145 H230 L250 Y254
Annotation score1
Binding affinityMOAD: ic50=0.251uM
PDBbind-CN: -logKd/Ki=6.60,IC50=0.251uM
BindingDB: EC50=760nM,IC50=251nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gtk, PDBe:2gtk, PDBj:2gtk
PDBsum2gtk
PubMed16737814
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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