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Average numbers of water molecule that formed hydrogen bonds with key residues during simulations. P(A): protomer A; P(B): protomer B; P(C): protomer C.
| Proximal Pocket | Distal Pocket | External Cleft | Postulated Gate | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| P(A) | P(B) | P(C) | P(A) | P(B) | P(C) | P(A) | P(B) | P(C) | P(A) | P(B) | P(C) | |
| AcrB | 14.9 | 14.8 | 14.6 | 15.7 | 16.2 | 16.5 | 2.0 | 2.0 | 1.7 | 2.0 | 2.0 | 2.0 |
| AcrBL118M | 14.9 | 15.0 | 14.9 | 15.6 | 15.9 | 15.5 | 2.0 | 2.0 | 2.0 | 1.9 | 2.0 | 1.9 |
| AcrBS966A | 14.8 | 15.1 | 14.9 | 15.7 | 15.9 | 15.9 | 2.0 | 2.0 | 2.0 | 1.8 | 1.9 | 1.9 |
