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Structure paper

TitleIdentification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 7573-7588, Year 2018
Publish dateJan 10, 2018 (structure data deposition date)
AuthorsCheng, H. / Linhares, B.M. / Yu, W. / Cardenas, M.G. / Ai, Y. / Jiang, W. / Winkler, A. / Cohen, S. / Melnick, A. / MacKerell Jr., A. ...Cheng, H. / Linhares, B.M. / Yu, W. / Cardenas, M.G. / Ai, Y. / Jiang, W. / Winkler, A. / Cohen, S. / Melnick, A. / MacKerell Jr., A. / Cierpicki, T. / Xue, F.
External linksJ. Med. Chem. / PubMed:29969259
MethodsX-ray diffraction
Resolution1.46092157578 - 2.53170577659 Å
Structure data

PDB-6c3l:
Crystal structure of BCL6 BTB domain with compound 15f
Method: X-RAY DIFFRACTION / Resolution: 1.46092157578 Å

PDB-6c3n:
Crystal structure of BCL6 BTB domain in complex with compound 7CC5
Method: X-RAY DIFFRACTION / Resolution: 2.53170577659 Å

PDB-6cq1:
BCL6 BTB domain in complex with 15a
Method: X-RAY DIFFRACTION / Resolution: 1.69921037793 Å

Chemicals

ChemComp-EGP:
N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea

ChemComp-HOH:
WATER

ChemComp-EHY:
N-(2-phenylethyl)-N'-pyridin-3-ylthiourea

ChemComp-F8J:
2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide

Source
  • homo sapiens (human)
Keywordsprotein binding/inhibitor / Inhibitor / protein-protein interaction / PROTEIN BINDING / protein binding-inhibitor complex / TRANSCRIPTION/Inhibitor / TRANSCRIPTION-Inhibitor complex / Protein protein inhibitor

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