2C3L

Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification

Summary for 2C3L

Related1IA8 1NVQ 1NVR 1NVS 2BR1 2BRB 2BRG 2BRH 2BRM 2BRN 2BRO 2C3J 2C3K
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE, SULFATE ION, ... (4 entities in total)
Functional Keywordsdrug design, molecular modeling, molecular recognition, oncology, atp-binding, cell cycle, dna damage, dna repair, kinase, nuclear protein, nucleotide-binding, phosphorylation, polymorphism, serine/threonine-protein kinase, transferase, ubl conjugation
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight34478.47
Authors
Foloppe, N.,Fisher, L.M.,Francis, G.,Howes, R.,Kierstan, P.,Potter, A. (deposition date: 2005-10-10, release date: 2005-11-23, Last modification date: 2017-07-12)
Primary citation
Foloppe, N.,Fisher, L.M.,Francis, G.,Howes, R.,Kierstan, P.,Potter, A.
Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14:1792-, 2006
PubMed: 16289938 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMC.2005.10.022
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.35 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.268133.4%15.6%12.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution