TABLE 2.
Volume of the cavities in the region close to the distal histidine in α- and β-chains
| Deoxy | α | β |
|---|---|---|
| HbA | 37 ± 11 (83%) | 33 ± 13 (20%) |
| Hb Duarte | 35 ± 10 (72%) | 45 ± 18 (25%) |
| Oxy | α | β |
| HbA | 38 ± 14 (75%) | 30 ± 10 (7%) |
| Hb Duarte | 36 ± 12 (67%) | 46 ± 14 (19%) |
Volume in Å3 of the cavity found close to the distal histidine during the simulation on the deoxy and oxy Hbs (see Fig. 17 for identifying the cavity in the structure). The analyzed structures were 600 corresponding to a structure every 10 ps of simulation. In parentheses, the occurrence probabilities (in %) of the cavities are reported.