2YDK

Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas

Summary for 2YDK

Related2XF0 2BRB 2X8D 2WMR 2CGV 2BRN 2WMX 2AYP 2CGU 1NVS 2BRM 1NVQ 2WMT 2YDI 2CGX 2C3J 2BRO 2WMW 2WMU 2BRH 2X8E 2C3K 1NVR 2WMQ 1ZLT 2CGW 2XEZ 1ZYS 1IA8 2BR1 2BRG 2WMV 2WMS 2C3L 2X8I 2XEY 2YDJ
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, GLYCEROL, ... (5 entities in total)
Functional Keywordstransferase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight32741.7
Authors
Read, J.A.,Breed, J.,Haye, H.,McCall, E.,Rowsell, S.,Vallentine, A.,White, A. (deposition date: 2011-03-22, release date: 2012-04-04, Last modification date: 2019-04-03)
Primary citation
Oza, V.,Ashwell, S.,Almeida, L.,Brassil, P.,Breed, J.,Deng, C.,Gero, T.,Grondine, M.,Horn, C.,Ioannidis, S.,Liu, D.,Lyne, P.,Newcombe, N.,Pass, M.,Read, J.A.,Ready, S.,Rowsell, S.,Su, M.,Toader, D.,Vasbinder, M.,Yu, D.,Yu, Y.,Xue, Y.,Zabludoff, S.,Janetka, J.
Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55:5130-, 2012
PubMed: 22551018 (PDB entries with the same primary citation)
DOI: 10.1021/JM300025R
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.9 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.23530 1.3% 11.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution