Table 4.
Hydrogen bonds (marked in bold) and close contacts shorter than 3.5 Å between ligands and active sites residues, observed in structures obtained in this study.
| 6BnS-2Cl-Pu | 6BnO-2Cl-Pu | 6BnS-Pu | 2,6-diCl-Pu | ||||
|---|---|---|---|---|---|---|---|
| N7…204(ASP)OD1 | 2.67 | N7…204(ASP)OD1 | 2.68 | N1…204(ASP)OD1 | 2.87 | N9…756(HOH)O | 2.78 |
| N9…302(TRS)N | 3.04 | N9…302(TRS)N | 2.94 | N7…215(HOH)O | 2.90 | N1…663(HOH)O | 2.86 |
| N1…192(HOH)O | 3.16 | C15…100(HOH)O | 2.99 | C11…942(HOH)O | 3.18 | Cl2…2(IMD)N1 | 3.15 |
| C8…203(SER)OG | 3.23 | C8…203(SER)OG | 3.22 | C11…159(PHE)O | 3.26 | Cl2…90(THR)O | 3.28 |
| CL1…158(PHE)O | 3.28 | CL1…158(PHE)O | 3.27 | N3…301(TRS)N | 3.27 | Cl2…204(ASP)OD2 | 3.36 |
| CL1…192(HOH)O | 3.34 | N7…203(SER)OG | 3.31 | C9…159(PHE)O | 3.28 | N3…2451(HOH)O | 3.51 |
| C9…159(PHE)O | 3.38 | C8…90(THR)OG1 | 3.38 | C9…215(HOH)O | 3.48 | C8…158(PHE)O | 3.53 |
| C9…192(HOH)O | 3.44 | CL1…100(HOH)O | 3.49 | Cl1…663(HOH)O | 3.53 | ||
| N7…203(SER)OG | 3.47 | ||||||
| C8…204(ASP)OD1 | 3.51 | ||||||
Atom numbering is given in Scheme S2 in the Supplemental Materials.