Table 1.
Closest contacts with the environment inside cathepsin B (left) and inside the crystal structure of 1K⋅H2O (right). For hydrogen bonds d−H⋅⋅⋅A, the distances refer to the donor‐acceptor distances D⋅⋅⋅A. For the atom labeling, see Figure 1 a.
|
1 in cathepsin B |
1 in 1K⋅H2O |
||
|---|---|---|---|
|
Contact |
Distance [Å][a] |
Contact |
Distance [Å][b] |
|
O1⋅⋅⋅H−O |
2.89 (4) |
O1⋅⋅⋅K+ |
2.9092 (4) |
|
N1−H3⋅⋅⋅O |
2.76 (7) |
N1−H3⋅⋅⋅O2 |
3.0157 (6) |
|
N1−H4⋅⋅⋅O |
2.98 (16) |
N1−H4⋅⋅⋅O2 |
3.0443 (6) |
|
O2⋅⋅⋅H−O |
2.69 (4) |
O2⋅⋅⋅H−O |
2.7468 (6) |
|
O3⋅⋅⋅H−N |
2.69 (3) |
O3⋅⋅⋅K+ |
2.6210 (5) |
|
O4⋅⋅⋅H−O |
2.65 (1) |
O4⋅⋅⋅K+ |
2.6925 (4) |
[a] The distances are the average of 4 QM/MM optimized geometries (see Experimental Section). The numbers in brackets are the sample standard deviations in the last shown digit(s). [b] The distances are the crystallographically refined geometries from the XWR procedure. The numbers in brackets are the standard uncertainties in the last shown digit from the refinement.