2BRB

Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

Summary for 2BRB

Related1IA8 1NVQ 1NVR 1NVS 2BR1
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SULFATE ION, ... (4 entities in total)
Functional Keywordsdrug design, furanopyrimidine, molecular recognition, oncology, pyrrolopyrimidine, transferase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight34575.58
Authors
Foloppe, N.,Fisher, L.M.,Howes, R.,Kierstan, P.,Potter, A.,Robertson, A.G.S.,Surgenor, A.E. (deposition date: 2005-05-04, release date: 2005-05-12, Last modification date: 2011-07-13)
Primary citation
Foloppe, N.,Fisher, L.M.,Howes, R.,Kierstan, P.,Potter, A.,Robertson, A.G.S.,Surgenor, A.E.
Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48:4332-, 2005
PubMed: 15974586 (PDB entries with the same primary citation)
DOI: 10.1021/JM049022C
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.1 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26730.7%12.4%18.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution