4AJL

rat LDHA in complex with 3-(ethylcarbamoylamino)-N-(2-methyl-1,3- benzothiazol-6-yl)propanamide

Summary for 4AJL

Related4AJ1 4AJ2 4AJ4 4AJE 4AJH 4AJI 4AJJ 4AJK 4AJN 4AJO
DescriptorL-LACTATE DEHYDROGENASE A CHAIN, GLYCEROL, N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide, ... (6 entities in total)
Functional Keywordsoxidoreductase-inhibitor complex, fragment based lead generated inhibitors, oxidoreductase/inhibitor
Biological sourceRATTUS NORVEGICUS (NORWAY RAT)
Cellular locationCytoplasm P04642
Total number of polymer chains4
Total molecular weight148125.55
Authors
Tucker, J.A.,Brassington, C.,Hassall, G.,Vogtherr, M.,Ward, R.,Tart, J.,Davies, G.,Addie, M.,Ferguson, A. (deposition date: 2012-02-16, release date: 2012-03-21, Last modification date: 2018-04-04)
Primary citation
Ward, R.,Brassington, C.,Breeze, A.L.,Caputo, A.,Critchlow, S.,Davies, G.,Goodwin, L.,Hassall, G.,Greenwood, R.,Holdgate, G.,Mrosek, M.,Norman, R.A.,Pearson, S.,Tart, J.,Tucker, J.A.,Vogtherr, M.,Whittaker, D.,Wingfield, J.,Winter, J.,Hudson, K.
The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55:3285-, 2012
PubMed: 22417091 (PDB entries with the same primary citation)
DOI: 10.1021/JM201734R
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.77 Å)
?

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.186200.6%2.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4ajl
no rotation
Molmil generated image of 4ajl
rotated about x axis by 90°
Molmil generated image of 4ajl
rotated about y axis by 90°