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Table 2 Analysis of the hydrogen bond network in covalent complex simulations

From: Three different mutations in the DNA topoisomerase 1B in Leishmania infantum contribute to resistance to antitumor drug topotecan

  WT F187Y G191A W232R
Active site pentad and surrounding residues
 ARG314:PTR222s 97.78 98.26 97.97 98.82
 CYS329:ARG314 98.46 98.33 98.38 98.12
 LYS352:ASP353 60.41    
 ILE355:LYS352 78.65 77.83 78.79 86.33
 ARG410:ALA406 44.55    
 ARG410:PTR222s 99.72 99.79 99.67 99.55
 ARG410:ALA312 85.33 97.66 91.83 97.50
 ARG410:CYS451   41.72   48.01
 ALA414:ARG410 90.37 90.21 85.86 89.70
 HIS453:ALA202s 85.22 82.20 82.39 80.23
 HIS453:PTR222s 97.64 90.28 96.79 90.86
 SER214s:HIS453 93.57 93.87 87.36 92.65
 PTR222s:SER218s 76.09 65.74 66.94 67.68
Residues of point mutations and surrounding residues
 PHE(Y)187:LYS198 99.05 99.37 99.40 99.53
 GLY189:PHE(Y)187   80.85 69.95 64.26
 GLY197:PHE187 93.63 99.31 99.53 99.56
 HIS193:GLY(A)191   65.35   65.47
 TRP(R)242:LYS225 96.20 84.25 98.36 95.50
  1. Percentage of the hydrogen bonds established by the active site pentad with the surrounding residues (PTR stands for phosphotyrosine, while “s” following the residue number indicates that residue belongs to the small subunit)