(d).
4-Methylimidazole (4MI).
| Chain ID, B factor (Å2), occupancy | BSA (Å2) | Hydrogen bonds, ΔG (kcal mol−1) | |
|---|---|---|---|
| Binding sites inside the structure | |||
| Site 1 (His64 ‘in’ conformation) | F, 20.6, 0.87 | 135.7 | 0, −0.1 |
| Site 2 (His64 ‘out’ conformation) | H, 18.1, 0.95 | 171.0 | 1, 0.2 |
| Site 3 (directly bound to Zn2+) | E, 9.7, 0.95 | 152.6 | 3, −13.5 |
| Site 4 (Gly92, His94, Val121, Phe131, Leu198, Thr199, Thr200, Pro201, Pro202) | G, 29.0, 0.93 | 147.6 | 1, −0.6 |
| Site 5 (Gln69, Phe70, Asp72, Ile91) | P, 22.9, dual conformation | 69.1 | 0, −0.2 |
| Site 6 (Tyr7, Gly12, Pro13, Asp243, Trp245, Pro247) | C, 24.8, 0.87 | 165.4 | 1, −0.4 |
| Binding sites on the surface | |||
| Site 7 (Thr55, Leu57, Asn71) | K, 25.9, 0.91 | 89.3 | 0, −0.6 |
| Site 8 (Pro195, Thr208) | J, 11.3, 0.75 | 140.0 | 1, −0.5 |