Structure of PDB 3wmh Chain A Binding Site BS01

Receptor Information
>3wmh Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
MSLHPLLQEIYKDL
Ligand information
Ligand IDJJA
InChIInChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyQEJZUENJDZMHGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)N[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C(=O)NS(=O)(=O)c4ccccc4
ACDLabs 12.01O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
FormulaC28 H26 N4 O5 S
NameN-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
ChEMBLCHEMBL3589163
DrugBank
ZINCZINC000219057107
PDB chain3wmh Chain A Residue 901 [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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PDB3wmh Human PPRR gamma ligand binding domain in complex with a gammma selective synthetic partial agonist MEKT75
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F264 H266 I281 F282 G284 C285 R288 S289 I326 Y327 L330 I341 F363 M364 K367 H449
Binding residue
(residue number reindexed from 1)		F60 H62 I69 F70 G72 C73 R76 S77 I114 Y115 L118 I129 F151 M152 K155 H237
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:3wmh, PDBe:3wmh, PDBj:3wmh
PDBsum3wmh
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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