Table 2.
Prototype |
Einteraction (kcal.mol−1) |
Ecofactor (kcal.mol−1) |
H-bond energy (kcal.mol−1) |
H-bond interactions |
ΔEinteractiona (kcal.mol−1) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
VarTMPK | HssTMPK | VarTMPK | HssTMPK | VarTMPK | HssTMPK | VarTMPK | HssTMPK | ||||
1 | −151.60 | −124.33 | −1.03 | −2.07 | −13.57 | −10.44 | Arg41 Arg72 Tyr144 | Lys14 Glu142 H2O | Arg45 Arg97 | Arg76 H2O | 27.27 |
2 | −152.53 | −116.43 | −2.24 | −2.86 | −12.76 | −11.34 | Arg41 Tyr144 Arg72 | Glu145 Asp13 | Arg76 Ser101 Arg97 | Asp15 H2O | 36.10 |
3 | −123.68 | −62.92 | −5.60 | −0.08 | −8.90 | −5.51 | Asp13 Lys14 Arg72 | Tyr94 H2O | Pro43 Arg16 H2O | 60.76 | |
4 | −133.18 | −101.31 | −4.63 | −3.42 | −8.90 | −5.51 | Asp13 Lys14 Arg41 | Arg72 Ser97 H2O | Arg76 Ser101 | Arg97 H2O | 31.87 |
5 | −132.57 | −110.51 | −2.67 | −4.97 | −9.74 | −11.15 | Asp13 Lys14 Arg72 | Tyr144 H2O | Asp15 Arg97 | Arg76 H2O | 22.06 |
6 | −106.83 | −126.01 | −3.39 | −1.87 | −10.15 | −16.26 | Arg72 Asp92 Asn37 | Phe38 H2O | Arg76 Glu152 Asp15 | Arg97 H2O | −19.18 |
7 | −120.45 | −116.91 | −0.71 | −0.25 | −16.18 | −10.96 | Lys14 Arg72 Glu142 | Arg97 H2O | Arg76 Arg45 H2O | 3.54 | |
8 | −118.20 | −102.38 | −5.26 | −2.28 | −12.25 | −11.16 | Arg72 Phe38 Arg41 | Lys17 Asp13 H2O | Arg76 Asp15 | Arg97 H2O | 15.82 |
9 | −123.47 | −92.84 | −2.86 | −2.07 | −15.51 | −15.24 | Arg72 Phe38 Asp92 | Lys17 Asp13 | Arg76 Arg16 Asp15 | Arg97 H2O | 30.63 |
TDPb | −228.18 | −195.60 | −50.38 | −18.13 | −3.82 | −13.97 | Asp13 Lys17 Asn37 | Arg41 Arg72 Arg93 | Asp15 Arg45 Arg76 | Arg97 H2O | – |
Prototype Ab | −202.46 | −187.77 | −34.65 | −40.72 | −12.54 | −12.94 | Lys14 Lys17 Phe38 | Asp92 Arg93 H2O | Arg16 Lys19 Phe42 Arg76 | Arg97 Ser101 H2O | 14.69 |
Prototype Bb | −222.55 | −161.09 | −38.43 | −27.72 | −18.71 | −13.16 | Asp13 Lys17 Thr18 Phe38 | Arg72 Asp92 Tyr94H2O | Asp15 Arg16 Lys19 Pro43 | Arg45 Arg76H2O | 61.46 |
Einteraction (VarTMPK) – Einteraction (HssTMPK).
Results from Guimarães et al., 2015.