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Table 1 Substrate phosphorylation by ATP, kcat/Km, IC50 and predicted interaction energy for protein–ligand pairs

From: A computational protocol to evaluate the effects of protein mutants in the kinase gatekeeper position on the binding of ATP substrate analogues

Kinases Ligands Experimental data Predicted interaction energies (kcal/mol)
JNK kinase   % Substrate phosphorylation  
JNK N6-(benzyl) 99 0a
  N6-(2-phenythyl) 98 0a
  N6-(cyclopentyl) 97 0a
  N6-(1-methylbutyl) 93 0a
JNKM108GL168A N6-(benzyl) 62 −17.34
  N6-(cyclopentyl) 59 −14.42
  N6-(1-methylbutyl) 47 −20.42
  N6-(2-phenythyl) 8 −33.0
v-Src tyrosine kinase   kcat/Km (min −1 M −1 )  
v-Src ATP 1.6*105 −21.35
v-SrcI338A   1.4*104 −19.91
v-SrcI338G   1*104 −19.01
v-Src N6-(benzyl) ATP 0 0a
v-SrcI338A   2.5*104 −14.92
v-SrcI338G   4.0*104 −29.17
Tyrosine and serine/threonine kinases   IC 50 (μM)  
v-Src PP1 5 ± 2 0a
v-SrcI338F   8 ± 2 0a
v-SrcI338 M   8 ± 1 0a
v-SrcI338S   0.4 ± 0.05 −28.78
v-SrcI338T   0.1 ± 0.02 −33.32
v-SrcI338 V   0.1 ± 0.02 −27.41
v-SrcI338C   0.07 ± 0.02 −27.44
v-SrcI338A   0.005 ± 0.002 −39.26
v-SrcI338G   0.005 ± 0.002 −38.56
Fyn   0.05 ± 0.02 −36.81
FynT339A   0.005 ± 0.002 −36.21
Abl   0.3 ± 0.03 −32.93
AblT334A   0.03 ± 0.005 −33.86
CamKII   80 ± 10 0a
CamKIIF89G   0.5 ± 0.1 −15.74
Cdk2   50 ± 10 0a
Cdk2F80G   0.16 ± 0.03 −24.85
P38   0.82 ± 0.2 −34.61
P38T106A   0.0027 ± 0.005 −33.43
P38T106G   0.0027 ± 0.005 −32.78
  1. aInteraction energies of 0 kcal/mol represent positive interaction energies