Structure of PDB 6an1 Chain A Binding Site BS01

Receptor Information
>6an1 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKD
Ligand information
Ligand IDBKY
InChIInChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
InChIKeyNRIDPHPNVUPLOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1
ACDLabs 12.01c1(ccc(cc1)COc2c(cccc2)\C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O
FormulaC24 H16 O5
Name4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
ChEMBLCHEMBL1526763
DrugBank
ZINCZINC000000980559
PDB chain6an1 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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PDB6an1 Screening for PPAR Non-Agonist Ligands Followed by Characterization of a Hit, AM-879, with Additional No-Adipogenic and cdk5-Mediated Phosphorylation Inhibition Properties.
Resolution2.687 Å
Binding residue
(original residue number in PDB)		L228 C285 R288 L330 I341 S342 E343 M348 M364
Binding residue
(residue number reindexed from 1)		L25 C71 R74 L116 I127 S128 E129 M134 M150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.35,Kd=4.5uM
BindingDB: IC50=1144nM
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:6an1, PDBe:6an1, PDBj:6an1
PDBsum6an1
PubMed29449830
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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