2X8D

Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration

Summary for 2X8D

Related2WMT 2CGX 2C3J 2BRO 2BRB 2WMW 2WMU 2WMR 2BRH 2CGV 1NVR 2C3K 2WMQ 2CGW 1ZLT 2BRN 2AYP 2WMX 1ZYS 2CGU 2BR1 1IA8 2BRG 1NVS 2BRM 1NVQ 2WMV 2WMS 2C3L 2X8E 2X8I
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SULFATE ION, ... (4 entities in total)
Functional Keywordsnucleotide-binding, cytoskeleton, phosphoprotein, isopeptide bond, cell cycle, transferase, dna damage, dna repair
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight33434.32
Authors
Read, J.A.,Breed, J.,Haye, H.,McCall, E.,Rowsell, S.,Vallentine, A.,White, A. (deposition date: 2010-03-08, release date: 2010-08-11, Last modification date: 2019-05-08)
Primary citation
Oza, V.,Ashwell, S.,Brassil, P.,Breed, J.,Deng, C.,Ezhuthachan, J.,Haye, H.,Horn, C.,Janetka, J.,Lyne, P.,Newcombe, N.,Otterbien, L.,Pass, M.,Read, J.A.,Roswell, S.,Su, M.,Toader, D.,Yu, D.,Yu, Y.,Valentine, A.,Webborn, P.,White, A.,Zabludoff, S.,Zheng, X.
Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20:5133-, 2010
PubMed: 20673630 (PDB entries with the same primary citation)
DOI: 10.1016/J.BMCL.2010.07.015
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.9 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20220 0.8% 12.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution