5F4N: Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)

PDB ID: 5F4NDownload
MMDB ID: 139511
PDB Deposition Date: 2015/12/3
Updated in MMDB: 2016/06
Experimental Method:
x-ray diffraction
Resolution: 1.91  Å
Source Organism:
Similar Structures:
Biological Unit for 5F4N: monomeric; determined by software (PISA)
Molecular Components in 5F4N
Label Count Molecule
Protein (1 molecule)
1
Serine/threonine-protein Kinase Chk1
(Gene symbol: CHEK1)
Molecule annotation
Chemicals and Non-standard biopolymers (8 molecules)
1
2
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylatemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate
2
4
1,2-ETHANEDIOL1,2-ETHANEDIOL
3
2
GLYCEROLGLYCEROL
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303