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Table 5 Intermolecular interactions between the VEGFR-2 inhibitors

From: Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations

Name of the compound Hydrogen bonds < 3 Å van der Waals interactions π-π
Residue atom Ligand atom Bond length
Reference Cys919:HN Asp1046:NH Asp1046: O N7 O26 H62 2.2 2.0 2.0 Val848, Lys868, Glu885, Ile892, asn900, Leu901, Lys920, Phe921, Gly922, Asn923, Leu1019, leu1044, His1026 Phe1047 Leu840, Ala866, Ala866, Val898, Leu889, Leu1035
Hit Glu885:OE2 Cys919: O Asp1046:HN H36 H35 N5 1.88 2.9 2.3 Ala866, Glu850, Ile888, Ile892, Val898, Val914, Lys920, Asn923, Gly922, Leu1019, His1026, Ile1044, Phe1047 Leu840, Val848, Leu889, Lys868, Phe918, Leu1035