Structure of PDB 3vsp Chain A Binding Site BS01

Receptor Information
>3vsp Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKIKFSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDL
NDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFG
DFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQD
NLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTET
DMSLHPLLQEIYKDL
Ligand information
Ligand IDEK8
InChIInChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1
InChIKeyISYAJDFASPMBOB-HHHXNRCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)CC(Cc4ccccc4)C(=O)O
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)C[C@@H](Cc4ccccc4)C(=O)O
CACTVS 3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
CACTVS 3.370CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
ACDLabs 12.01O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4
FormulaC32 H38 N2 O4
Name(2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
ChEMBLCHEMBL3317858
DrugBank
ZINCZINC000098208833
PDB chain3vsp Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vsp Human PPAR gamma ligand binding domain in complex with a gamma selective agonist mekt28
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F264 R280 F282 C285 Q286 R288 S289 H323 Y327 V339 I341 M348 L353 M364 H449 L453 L469
Binding residue
(residue number reindexed from 1)		F62 R69 F71 C74 Q75 R77 S78 H112 Y116 V128 I130 M137 L142 M153 H238 L242 L258
Annotation score1
Binding affinityBindingDB: Kd=2.9nM,EC50=53nM
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:3vsp, PDBe:3vsp, PDBj:3vsp
PDBsum3vsp
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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