Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Distances between the catalytic Zn(II) and coordinated histidines in the X-ray crystallographic structure, MD trajectory, QM/MM snapshots, and QM-continuum solvent model.
| Atoms | Distance (Å) |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| X-ray structure | MD | QM/MM Snapshots |
QM/continuum | |||||||
| 1 | 2 | 3 | 4 | 5 | Avg | |||||
|
| ||||||||||
| Zn(II) | His199-NE2 | 1.82 | 1.96 | 2.06 | 2.06 | 2.08 | 2.05 | 2.07 | 2.06 | 2.06 |
| Zn(II) | His203-NE2 | 1.93 | 1.98 | 2.19 | 2.18 | 2.14 | 2.14 | 2.18 | 2.17 | 2.12 |
| Zn(II) | His209-NE2 | 2.21 | 1.95 | 2.05 | 2.04 | 2.07 | 2.03 | 2.08 | 2.05 | 2.07 |
