(a).
Imidazole (I).
| Chain ID, B factor (Å2), occupancy | BSA (Å2) | Hydrogen bonds, ΔG (kcal mol−1) | |
|---|---|---|---|
| Binding sites inside the structure | |||
| Site 3 (directly bound to Zn2+) | C, 12.4, 0.96 | 160.3 | 0, −12.4 |
| Site 6 (Tyr7, Gly12, Pro13, Asp243, Trp245, Pro247) | F, 24.6, 0.92 | 149.1 | 2, −0.4 |
| Binding sites on the surface | |||
| Site 7 (Thr55, Leu57, Asn71) | G, 26.3, 0.98 | 78.7 | 0, −0.6 |
| Site 9 (Asn130, Phe131, Gly132) | N, 27.5, 0.87 | 84.0 | 1, −0.6 |
| Site 10 (Asn180, Arg182, Gly183) | H, 23.2, 0.98 | 69.5 | 0, −0.5 |
| Site 11 (Thr37, Lys39, Gln255, Ile256) | M, 24.1, 0.87 | 129.6 | 1, 0.0 |
| Site 12 (Phe131, Val135, Leu198, Pro202) | I, 27.4, 1.00 | 104.0 | 0, −1.1 |
| Site 13 (Leu60, Asn61, Asn62, Gly171) | K, 31.0, 0.60 | 107.9 | 2, −0.3 |
| Site 16 (Val49, Arg182, Leu185) | E, 24.0, 0.93 | 77.7 | 1, −0.1 |