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Structure paper

TitleStructure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1).
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 2478-2496, Year 2016
Publish dateOct 16, 2015 (structure data deposition date)
AuthorsGetlik, M. / Smil, D. / Zepeda-Velazquez, C. / Bolshan, Y. / Poda, G. / Wu, H. / Dong, A. / Kuznetsova, E. / Marcellus, R. / Senisterra, G. ...Getlik, M. / Smil, D. / Zepeda-Velazquez, C. / Bolshan, Y. / Poda, G. / Wu, H. / Dong, A. / Kuznetsova, E. / Marcellus, R. / Senisterra, G. / Dombrovski, L. / Hajian, T. / Kiyota, T. / Schapira, M. / Arrowsmith, C.H. / Brown, P.J. / Vedadi, M. / Al-Awar, R.
External linksJ. Med. Chem. / PubMed:26958703
MethodsX-ray diffraction
Resolution1.73 - 1.8 Å
Structure data

PDB-5eam:
Crystal structure of human WDR5 in complex with compound 9o
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5eap:
Crystal structure of human WDR5 in complex with compound 9e
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5ear:
Crystal structure of human WDR5 in complex with compound 9d
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-5MN:
~{N}-[5-(1~{H}-indol-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-UNX:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-5MO:
N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-5MQ:
N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

Source
  • homo sapiens (human)
KeywordsTranscription/Transcription inhibitor / WDR5 / compound 9o / Structural Genomics / Structural Genomics Consortium / SGC / Transcription-Transcription inhibitor complex / compound 9e / TRANSCRIPTION / TRANSCRIPTION INHIBITOR / compound 9d / TRANSCRIPTION - TRANSCRIPTION INHIBITOR complex

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