Supplementary Table 5: Continuation from Previous Page

Supplementary Table 5: Docking scores and binding mode of interactions of wild and mutant type MurG

Comp-ound No. / Source Name / Source ID / Wild type MurG (Gln298) / Mutant type MurG (Ala298)
G_Score / H-Bond / Other non-bonded interactions / G_Score / H-Bond / Other non-bonded interactions
C1 / NIH clinical collection / 104170107 / -10.3 / Ser198 (1.929)
Gln298 (1.636) / Tyr15 (2.552)
Gln298 (2.210) / -5.8 / Arg168 (2.139) Tyr50 (2.001)
Tyr15 (2.224) / Arg168 (2.069)
Pro166 (2.571)
Ile273 (2.357)
C2 / LeadQuest / NAT22-373235 / -8.9 / Lys290 (1.846)
Tyr195 (2.133)
Arg202 (1.649)
Gln298 (2.005) / Arg202 (2.445)
His297 (2.390) / -5.9 / Leu253 (1.950)
Tyr195 (2.804)
Arg168 (1.932)
Gly11 (2.071) Gly12 (2.093) / Ile273 (2.004)
Tyr195 (3.066)
Ala225 (2.118)
Gly197 (2.093)
C4 / LeadQuest / NP-005902 / -8.8 / Ser198 (1.863)
Gly200 (1.829)
Arg202 (2.227)
Gln298 (1.905) / Arg202 (2.512)
Ser269 (1.971) / -6.7 / Gly196 (1.790)
Lys203 (1.822)
Lys290 (1.830) / Lys203 (2.443)
C5 / NIH clinical collection / 46386555 / -8.7 / Arg202 (2.240)
Ser201(1.891)
Lys290 (2.011)
Gln298 (1.931) / Arg202 (1.990) / -7.7 / Ser201 (2.170) Arg202 (2.454) Lys290 (1.795) / Arg202 (2.220)
Lys290 (2.257)
Lys203 (2.205)

Supplementary Table 5: Continuation from previous page

Comp-ound No. / Source Name / Source ID / Wild type MurG (Gln298) / Mutant type MurG (Ala298)
G_Score / H-Bond / Other non-bonded interactions / G_Score / H-Bond / Other non-bonded interactions
C8 / DrugBank / DB00884 / -8.1 / Ser201(1.762)
Arg202 (2.180)
Lys290 (2.163)
Gln298 (1.893) / Ser269 (2.419)
Ser201 (2.690)
Arg202 (1.980) / -7.3 / Arg202 (2.134)
Lys290 (2.342)
Ser201 (1.645) / Ser269 (2.215)
Ser201 (1.645)
Arg202 (2.671)
Lys290 (2.357)
C9 / DrugBank / DB08112 / -7.9 / Ser269 (1.816)
Gln298 (2.337)
Tyr195 (2.290)
Arg168 (2.031) / -- / -5.6 / Ser198 (2.359) Ser269 (1.786) / Glu277 (2.367)
Ser198 (2.250)
Gly197 (1.950)
Ser274 (2.130)
C10 / DrugBank / DB03248 / -7.9 / Ser269 (1.908)
Gln298 (2.228)
Arg202 (2.013)
Lys290 (1.714) / Lys290 (2.701)
Arg202 (2.549) / -5.7 / Gly12 (1.775)
Ile273 (2.210)
Ala272 (2.236) / His297 (2.265)
C11 / LeadQuest / NAT3-328281 / -7.9 / Ser 269 (2.156)
Arg202 (1.908)
Lys290 (1.679)
Gln298 (2.153) / Arg202 (2.491) / -4.6 / Arg168 (2.026)
Gly12 (2.014) / Pro166 (2.580)