Structure of PDB 6t6b Chain A Binding Site BS01

Receptor Information
>6t6b Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSL
HPLLQEIYKD
Ligand information
Ligand IDMLQ
InChIInChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyGTNKAJJMCCFDIU-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
CACTVS 3.385CCCCCC[CH](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl
OpenEye OEToolkits 2.0.7CCCCCC[C@H](C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl
FormulaC21 H22 Cl2 N2 O4 S3
Name(2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
ChEMBLCHEMBL4445084
DrugBank
ZINC
PDB chain6t6b 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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PDB6t6b A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 R288 S289 Y327 I341 S342 F363 M364 K367 H449
Binding residue
(residue number reindexed from 1)		F67 G69 C70 R73 S74 Y112 I126 S127 F148 M149 K152 H234
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:6t6b, PDBe:6t6b, PDBj:6t6b
PDBsum6t6b
PubMed32267688
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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