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Structure paper

TitleDiscovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 4386-4402, Year 2017
Publish dateFeb 6, 2017 (structure data deposition date)
AuthorsMcCoull, W. / Abrams, R.D. / Anderson, E. / Blades, K. / Barton, P. / Box, M. / Burgess, J. / Byth, K. / Cao, Q. / Chuaqui, C. ...McCoull, W. / Abrams, R.D. / Anderson, E. / Blades, K. / Barton, P. / Box, M. / Burgess, J. / Byth, K. / Cao, Q. / Chuaqui, C. / Carbajo, R.J. / Cheung, T. / Code, E. / Ferguson, A.D. / Fillery, S. / Fuller, N.O. / Gangl, E. / Gao, N. / Grist, M. / Hargreaves, D. / Howard, M.R. / Hu, J. / Kemmitt, P.D. / Nelson, J.E. / O'Connell, N. / Prince, D.B. / Raubo, P. / Rawlins, P.B. / Robb, G.R. / Shi, J. / Waring, M.J. / Whittaker, D. / Wylot, M. / Zhu, X.
External linksJ. Med. Chem. / PubMed:28485934
MethodsX-ray diffraction
Resolution1.38 - 2.52 Å
Structure data

PDB-5n1v:
Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-5n1x:
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5n1z:
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5n20:
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5n21:
Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-8GQ:
pyrazolo-pyrimidine macrocycle

ChemComp-HOH:
WATER

ChemComp-8HH:
~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine

ChemComp-CL:
Unknown entry

ChemComp-8GN:
~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide

ChemComp-8HN:
2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / KINASE

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