2YDJ

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

Summary for 2YDJ

Related2XF0 2BRB 2X8D 2WMR 2CGV 2BRN 2WMX 2AYP 2CGU 1NVS 1NVQ 2BRM 2YDI 2WMT 2CGX 2BRO 2C3J 2WMW 2WMU 2X8E 2BRH 1NVR 2C3K 2WMQ 2CGW 1ZLT 2XEZ 1ZYS 2BR1 1IA8 2BRG 2WMV 2WMS 2C3L 2X8I 2XEY 2YDK
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION, ... (4 entities in total)
Functional Keywordstransferase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains2
Total molecular weight64724.51
Authors
Read, J.A.,Breed, J.,Haye, H.,McCall, E.,Rowsell, S.,Vallentine, A.,White, A. (deposition date: 2011-03-22, release date: 2012-01-25, 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 (1.85 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.28550 2.5% 1.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 2ydj
no rotation
Molmil generated image of 2ydj
rotated about x axis by 90°
Molmil generated image of 2ydj
rotated about y axis by 90°

More Biological unit images

Molmil generated image of 2ydj
no rotation
Molmil generated image of 2ydj
rotated about x axis by 90°
Molmil generated image of 2ydj
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (2ydj.pdb2.gz [89.04 KB])
Coordinate files for Biological unit (2ydj.pdb1.gz [90.64 KB])