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TitleDisplacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity.
Journal, issue, pagesCell Rep, Vol. 26, Page 2916-2928.e13, Year 2019
Publish dateJul 1, 2018 (structure data deposition date)
AuthorsAho, E.R. / Wang, J. / Gogliotti, R.D. / Howard, G.C. / Phan, J. / Acharya, P. / Macdonald, J.D. / Cheng, K. / Lorey, S.L. / Lu, B. ...Aho, E.R. / Wang, J. / Gogliotti, R.D. / Howard, G.C. / Phan, J. / Acharya, P. / Macdonald, J.D. / Cheng, K. / Lorey, S.L. / Lu, B. / Wenzel, S. / Foshage, A.M. / Alvarado, J. / Wang, F. / Shaw, J.G. / Zhao, B. / Weissmiller, A.M. / Thomas, L.R. / Vakoc, C.R. / Hall, M.D. / Hiebert, S.W. / Liu, Q. / Stauffer, S.R. / Fesik, S.W. / Tansey, W.P.
External linksCell Rep / PubMed:30865883
MethodsX-ray diffraction
Resolution1.1 - 2.56 Å
Structure data

PDB-6dy7:
WDR5 in complex with a WIN site inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6dya:
WDR5 in complex with a WIN site inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.56 Å

PDB-6e1y:
Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design
Method: X-RAY DIFFRACTION / Resolution: 1.219 Å

PDB-6e1z:
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-6e22:
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6e23:
Displacement of WDR5 from chromatin by a pharmacological WIN site inhibitor with picomolar affinity
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

Chemicals

ChemComp-HH7:
N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-HHM:
N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide

ChemComp-HLM:
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide

ChemComp-HLP:
5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid

ChemComp-HLS:
3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide

ChemComp-HLJ:
N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE inhibitor / WD40 repeat / epigenetic / WDR5-MLL / WIN site / TRANSFERASE-TRANSFERASE inhibitor complex / epigenetics / MLL binding / WIN site inhibitor / gene regulation/inhibitor / WDR5 / WIN-site / fragment screening / structure-based design / mixed-lineage leukemia / DNA BINDING PROTEIN / dna binding protein-inhibitor complex / GENE REGULATION / gene regulation-inhibitor complex

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