journal menu
![[Figure 5]](gin5003fig5mag.jpg)
|
|
Figure 5
PDB entry 5s7c ligand A 509 shows how consideration of hydrogen-bond interactions can be used to assign the tautomeric state of a ligand. (a) The PDB entry models this ligand as 2-hydroxypyridine, which fits the electron density well and forms two favourable hydrogen bonds with the protein (marked by green arrows). However, the pyridine N atom points towards a main-chain carbonyl group, and the interaction between two hydrogen-bond acceptors is not favourable (marked by crossed red lines). (b) Remodelling the ligand to 2-pyridone yields an equally good fit to the electron density and three favourable hydrogen bonds (green arrows). Figure produced using Coot with the BUSTER 2mFo − DFc map contoured at 1.3 r.m.s.d. shown as a grey mesh and the mFo − DFc difference maps contoured at 3.5 r.m.s.d. shown as red (negative) and green (positive) solid surfaces |
![[Figure 5]](gin5003fig5.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
access
