2CGU

Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening

Summary for 2CGU

Related1IA8 1NVQ 1NVR 1NVS 2BR1 2BRB 2BRG 2BRH 2BRM 2BRN 2BRO 2C3J 2C3K 2C3L 2CGV 2CGW 2CGX
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID (3 entities in total)
Functional Keywordstransferase, docking, drug design, oncology, virtual screening, atp- binding, cell cycle, dna damage, dna repair, kinase, nuclear protein, nucleotide-binding, phosphorylation, polymorphism, serine/threonine-protein kinase, ubl conjugation
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight34491.44
Authors
Foloppe, N.,Fisher, L.M.,Howes, R.,Potter, A.,Robertson, A.G.S.,Surgenor, A.E. (deposition date: 2006-03-09, release date: 2006-04-05, Last modification date: 2011-07-13)
Primary citation
Foloppe, N.,Fisher, L.M.,Howes, R.,Potter, A.,Robertson, A.G.S.,Surgenor, A.E.
Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14:4792-, 2006
PubMed: 16574416 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMC.2006.03.021
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.5 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.257141.2%9.5%8.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution