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Structure paper

TitleStructure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 580-, Year 2011
Publish dateApr 12, 2010 (structure data deposition date)
AuthorsCaldwell, J.J. / Welsh, E.J. / Matijssen, C. / Anderson, V.E. / Antoni, L. / Boxall, K. / Urban, F. / Hayes, A. / Raynaud, F.I. / Rigoreau, L.J. ...Caldwell, J.J. / Welsh, E.J. / Matijssen, C. / Anderson, V.E. / Antoni, L. / Boxall, K. / Urban, F. / Hayes, A. / Raynaud, F.I. / Rigoreau, L.J. / Raynham, T. / Aherne, G.W. / Pearl, L.H. / Oliver, A.W. / Garrett, M.D. / Collins, I.
External linksJ. Med. Chem. / PubMed:21186793
MethodsX-ray diffraction
Resolution2.3 - 3.4 Å
Structure data

PDB-2xbj:
Crystal Structure of Chk2 in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-2xm8:
Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2
Method: X-RAY DIFFRACTION / Resolution: 3.4 Å

PDB-2xm9:
Structure of a small molecule inhibitor with the kinase domain of Chk2
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-XBJ:
4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL

ChemComp-MG:
Unknown entry

ChemComp-NO3:
NITRATE ION

ChemComp-HOH:
WATER

ChemComp-B4W:
2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL

ChemComp-LWH:
4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / DNA REPAIR / PARP / CANCER

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