TABLE 3.
B-factors for waters near the ligand and their ligating atoms
W indicates water; O indicates oxygen; N indicates nitrogen; NE indicates the ϵ nitrogen; and OG1 indicates the γ1 oxygen.
| Water | Ligating atom 1 | Ligating atom 2 | Ligating atom 3 | Ligating atom 4a |
|---|---|---|---|---|
| PDB 5L11 | ||||
| W1 (22.5) | RJW,O (30.8) | Thr-352, OG1 (22.9) | W2 (23.3) | W5 (22.8) |
| W2 (23.2) | Val-406,N (24.2) | W1 (22.5) | W9 (24.3) | |
| W5 (22.8) | Leu-386,O (25.2) | Asp-389, OD2 (28.6) | W1 (22.5) | |
| W9 (24.3) | His-390, ND1 (23.1) | Arg-393, NH1 (28.6) | W2 (23.3) | |
| PDB 5SYZ | ||||
| W17 (34.5) | ENO,O (58.8) | Thr-352, OG1 (28.9) | W16 (25.9) | W4 (32.5) |
| W16 (25.9) | Leu-386,O (26.3) | Asp-389, OD2 (34.3) | W17 | |
| W3 (32.0) | His-390, ND1 (30.7) | Arg-393, NH1 (33.0) | Phe-404,O (31.9) | W4 |
| W4 (32.5) | ENO,O (58.8) | Val-406,N (32.8) | W3 | |
| PDB 3PLZ, chain A | ||||
| W41 (19.5) | Thr-352, OG1 (14.4) | Arg-393, NH2 (21.5) | W16 (18.1) | W13 |
| W16 (18.1) | Asp-389, OD2 (19.4) | Arg-393, NH2 (21.5) | W41 (19.4) | |
| W13(21.2) | Val-406,N (20.4) | W41 | W31 | |
| W31 (21.1) | Phe-404,O (19.2) | Arg-393, NE (22.0) | His-390, ND1 (15.6) | W13 |
| PDB 3PLZ, chain B | ||||
| W25 (15.9) | Thr-352, OG1 (11.7) | W14 (13.8) | W129 (14.2) | |
| W14 (13.8) | Leu-386,O (13.8) | Asp-389, OD2 (18.7) | W25 (15.9) | W52 (18.1) |
| W129 (14.2) | Val-406,N (20.4) | W25 (15.9) | W52 (18.1) | |
| W52 (18.1) | Phe-404,O (13.6) | Arg-393, NH2 (22.7) | His-390, ND1 (12.1) | |
a When a fourth ligating atom is identified, it is likely that the waters intermittently interact with the four atoms.