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Table 6 Intermolecular interaction between the protein and the ligands

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

Ï€-Ï€

Residue atom

Ligand atom

Bond length

Co-crystal

Leu83: O

Leu83:HN

Asp86:HN

Lys89:HZ2

Lys89:HZ3

H42

N20

O31

O32

O32

2.2

2.0

2.5

2.4

2.4

Gly11, Glu12, Lys20, Lys33, Val64, Glu81, Gln85, Lys88, Gln131, Asn132, Leu148,

Val18, Ala31, Phe80, Phe82, Leu134, Ala144

Reference

Glu12: O

Gly16:HN

Lys89:HZ2

Lys89:HZ2

Lys89:HZ3

H43

O27

O34

O31

O29

3.0

2.2

2.3

1.9

2.5

Gly11, Tyr15, Val18, Gln85, Asp86, Asp127, Lys129, Gln131, Asn132, Leu134, Leu298,

Phe82

Hit

Leu83:HN

Lys89:HZ2

Gln131: O

O25

O24

H36

2.1

2.4

2.2

Gly11, Glu12, Ala31, Lys33, Val64, Phe82, His84, Gln85, Asp86, Lys129, Asn132, Asp145, Ala144, Val164

Ile10, Val18, Leu134, Leu298