Extrapolating the effect of deleterious nsSNPs in the binding adaptability of flavopiridol with CDK7 protein: a molecular dynamics approach

Table 3 Binding and non bonded interaction energies of native and mutant proteins of CDK7 with flavopiridol

Proteins	Binding energy	van der Waals energy	Electrostatic energy	H-bond between protein and ligand	Inhibition constant	Inter molecular energy	Internal energy	Torsional energy	Ref RMS
	(Kcal/mol)	(Kcal/mol)	(Kcal/mol)			(Kcal/mol)	(Kcal/mol)	(Kcal/mol)
Native	−8.27	−9.18	−9.07	ASP97:OD1	869.56 nM	−8.86	−0.85	0.6	38.92
I63R	−5.57	−5.52	−0.65	GLN130:OE1	82.18 μM	−6.17	−0.7	0.6	8.55
I63R	−5.57	−5.52	−0.65	SER70: O	82.18 μM	−6.17	−0.7	0.6	8.55
H135R	−5.53	−5.53	−0.6	GLN130:OE1	87.9 μM	−6.13	−0.68	0.6	8.34
T285M	−5.65	−5.57	−0.68	GLN130:OE1	71.61 μM	−6.25	−0.56	0.6	8.58

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