Premium
Molecular Dynamics Simulations of Metal Ion Binding to the His‐tag Motif
Author(s) -
Chen ChinWen,
Liu HsuanLiang,
Lin JinChung,
Ho Yih
Publication year - 2005
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200500185
Subject(s) - chemistry , metal , chelation , metal ions in aqueous solution , affinities , ion , molecular dynamics , binding affinities , binding energy , crystallography , stereochemistry , computational chemistry , inorganic chemistry , organic chemistry , biochemistry , receptor , physics , nuclear physics
In our previous study, we have observed that the chelation of various metal ions to the His‐tag motifs mostly involves the i and i +2 His residues for Ni 2+ , Cu 2+ , Zn 2+ and Co 2 +. In the present study, various 200 ps molecular dynamics simulations were further conducted to investigate the chelating pathway of various metal ions to the His‐tag motif with 6 His residues (His‐tag6) and the binding affinities of these metal binding pockets towards these metal ions. The results indicate that His‐tag6 with the chelated metal ion located in positions His(2,4) or His(3,5) exhibits the strongest affinity for Ni 2 + and Cu 2 +.K + was found to be preferred to chelate in His(1,3) and His(3,5) coordinations. However, Fe 3 + was found to have higher affinity towards His(1,3) and His(2,4) binding pockets. Our results also suggest that Ni 2+ exhibits the highest binding affinity towards His‐tag6 over the other metal ions. Most of the structural variations of the His‐tag6 motif were from the Histidyl side chains during metal ion binding. In addition, there is an inverse linear correlation between the final chelated distance and the charge/volume ratio of metal ion. There is a negative correlation between the metal binding affinity and the averaged potential energy generated from the MD simulations.