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Table 3 Analysis of the hydrogen bond network in non-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 and DNA bases
 ARG314:ASN452    69.42  
 CYS329: ARG314 98.76 97.96 98.37 97.98
 LYS352:ASP353 70.96 68.41 88.26  
 ILE355:LYS352 57.14 73.93 96.42 75.04
 ARG410:ALA406 44.32 61.96 97.86  
 ARG410:ALA312 90.58 98.60 75.04 90.59
 ARG410:TYR222s 59.80 83.62   
 ARG410:CYS451   45.97   
 ALA414:ARG410 89.56 89.25 96.27 90.98
 HIS453:ALA202s 79.59 85.58 90.06 86.04
 SER214s:HIS453 85.85 93.02 76.47 88.41
 TYR222s:SER218s 68.45 73.21 78.77 64.46
 ARG314:THY +1 87.60 98.50 73.82 88.02
 LYS352:THY −1   52.21 68.58 53.88
 LYS352:THY +1     74.12
 ARG410:THY +1 75.18 86.34   
 HIS453:THY +1 94.79 96.96 55.49 87.59
 TYR222s:THY −1 65.22 80.60   43.97
 TYR222s:THY +1 55.33    70.77
Residues of point mutations and surrounding residues
 PHE(Y)187:LYS198 99.25 99.14 99.33 99.48
 GLY189:PHE(Y)187     44.74
 GLY197:PHE187 92.48 99.16 99.29 99.52
 HIS193:GLY(A)191    46.89 61.69
 TRP(R)242:LYS225 98.45 98.33 98.03 94.67
 TRP(R)242:LYS182     73.40
  1. Percentage of the hydrogen bonds established by the active site pentad with the surrounding residues (“s” following the residue number indicates that residue belongs to the small subunit)