Table 3 Definitions of patterns A–J.

From: From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns

 

Pattern

Geometric Constraints

A

Base pattern: aromatic ring in ligand

 

B

Double π-stacking to base ring

C

Double π-stacking to base ring on opposite sites

D

Double π-stacking to base ring in parallel type

E

Double hydrogen bonds to base ring

F

Double hydrogen bonds to shared residue

G

Double hydrogen bonds in paralell

angle is 180° ± 18°

H

Distal hydrophobic contact

dist. to ring 4.0 Å < x < 6.5 Å

I

Distal hydrogen bond

dist. to ring 5.4 Å < x < 6.1 Å

J

Distal halogen bond

dist. to ring 7.8 Å < x < 9.2 Å

  1. The base pattern A is required in every complex. For the patterns G to J, additional geometric constraints for their definition were necessary and have been derived from the observed geometries in BVDU(−MP) complexes.
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