Structure of PDB 6dbh Chain B Binding Site BS01

Receptor Information
>6dbh Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTDKSPFVIYDMNSLMM
GEDKIKFKHITPKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETL
HPLLQEIYK
Ligand information
Ligand IDG3S
InChIInChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)
InChIKeyGQIBDPIOEBGNHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12
ACDLabs 12.01C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3
OpenEye OEToolkits 2.0.6CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=O)O
FormulaC22 H23 N O4 S
Name4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6dbh Chain B 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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PDB6dbh Crystal structure of PPAR gamma in complex with NMP422
Resolution2.597 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 I326 M329 I341 S342 M364
Binding residue
(residue number reindexed from 1)		C73 R76 S77 I114 M117 I129 S130 M152
Annotation score1
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:6dbh, PDBe:6dbh, PDBj:6dbh
PDBsum6dbh
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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