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Structure paper

TitleBenzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Journal, issue, pagesBioorg. Med. Chem., Vol. 20, Page 6630-, Year 2012
Publish dateNov 28, 2011 (structure data deposition date)
AuthorsMatijssen, C. / Silva-Santisteban, M.C. / Westwood, I.M. / Siddique, S. / Choi, V. / Sheldrake, P. / Van Montfort, R.L.M. / Blagg, J.
External linksBioorg. Med. Chem. / PubMed:23058106
MethodsX-ray diffraction
Resolution2.48 - 2.85 Å
Structure data

PDB-4a9r:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-4a9s:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

PDB-4a9t:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-4a9u:
CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

Chemicals

ChemComp-NO3:
NITRATE ION

ChemComp-RU5:
2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-RU9:
2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE

ChemComp-A9T:
2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE

ChemComp-A9U:
2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / KINASE

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