Table 1.

Dissected docking–binding interactions for small molecules at DH-PH catalytic interface of RhoGEF ECT2 and/or LARGE.

Small Molecules		Docking Binding Energy (Kcal.mol−1; RMSD Å)	H-Bond Interaction (Length Å/angle°)	Hydrophobic Interaction	π-Driven Interaction (Length Å)	van der Waal with Side Chain Carbons
Code-Target	Chemical Structure
SM1-ECT2		−5.824 (1.890)	Lys527; 2.5/121 Gln567; 2.4/159 Asp610; 2.9/140 Arg612; 3.0/126	Val520, Phe523, Val559, Ile563, Val566, Ala616, His638	Phe523; 5.1 Arg612; 3.2	Glu524 (Cβ,Cγ) Lys613 (Cγ,Cδ)
SM2-ECT2		−6.369 (1.370)	Glu524; 2.6/124 Lys527; 1.9/158 Lys527; 2.4/129 Arg612; 2.7/125	Val520, Phe523, Ile563, Val566, Pro570, Ile607, Ala616, His638	Phe523; 5.0 Arg612; 3.1 Arg612; 2.0	Glu524 (Cβ,Cγ) Lys613 (Cβ,Cγ,Cδ)
SM3-ECT2		−6.061 (1.207)	Gln567; 3.2/133 Arg612; 2.6/130 Arg612; 2.4/128	Val520, Phe523, Ile563, Val566, Pro570, Ile607, Ala616, His638	Phe523; 4.9 Arg612; 3.1	Glu524 (Cβ,Cγ) Lys613 (Cγ,Cδ)
SM4-ECT2		−5.855 (1.078)	Gln567; 3.2/133 Arg612; 2.7/121 Arg612; 2.3/131	Phe523, Val559, Ile563, Val566, Ala616, His638	Phe523; 5.0 Gln567; 5.1 Arg612; 3.1 Arg612; 3.0	Glu524 (Cβ,Cγ) Lys613 (Cβ,Cγ,Cδ)
SM5-ECT2		−4.972 (1.623)	Arg612; 1.3/143 Arg612; 3.2/126	Val520, Phe523, Ile563, Val566, Pro570, Ile607, Ala616, His638	Gln567; 3.7 Lys527; 3.0 Arg612; 2.7	Glu524 (Cγ) Lys613 (Cγ,Cδ)
SM6-ECT2		−4.853 (1.569)	Arg612; 2.5/131 Arg612; 2.7/129	Phe523, Val559, Ile563, Ala616, His638, His759	Phe523; 4.8 Glu567; 3.9 Arg612; 2.3	Glu524 (Cβ,Cγ) Lys613 (Cγ,Cδ)
SM7-ECT2		−5.469 (1.012)	Gln567; 2.4/159 Asp610; 2.9/140 Arg612; 3.0/120 Lys527; 2.5/126	Val520, Phe523, Val559, Ile563, Val566, Ala616, His638	Phe523; 4.8 Lys527; 4.7 Arg612; 3.2	Glu524 (Cβ,Cγ) Lys613 (Cβ,Cγ)
SM1-LARG		−5.534 (1.065)	Pro892; 3.2/146 Arg986; 2.5/143 Arg986; 2.1/159	Cys888, Phe892, Leu895, Met934, Leu937, Leu971, Val974, Val978	Phe893; 4.9	Glu896 (Cβ,Cγ) Asn975 (Cβ) Gln985 (Cβ,Cγ)