Table 3.
Volume (Å3) within the active site explored by the alcohol part of the substrate in systematic searches
| Substrate | ||||||||
| 3-hexanol | 2-butanol | 3-methyl- 2-butanol | 3,3-dimethyl- 2-butanol | |||||
| Search | R | S | R | S | R | S | R | S |
| 1 | 290 | 284 | 138 | 149 | 178 | 170 | 186 | 180 |
| 2 | 282 | 293 | 142 | 164 | 180 | 168 | 199 | 177 |
| 3 | 259 | 274 | 164 | 179 | 181 | 167 | 196 | 174 |
| 4 | 283 | 295 | 147 | 167 | 170 | 173 | 188 | 191 |
| 5 | 298 | 287 | 145 | 156 | 173 | 171 | 206 | 180 |
| 6 | 294 | 279 | ||||||
| 7 | 288 | 271 | ||||||
| 8 | 289 | 306 | ||||||
| 9 | 320 | 274 | ||||||
| 10 | 292 | 298 | ||||||
| Total | 379 | 342 | 174 | 188 | 188 | 185 | 210 | 194 |
| MD (V50–500psec) | 298 | 253 | 182 | 194 | 189 | 173 | 202 | 199 |
The total volume was calculated by superimposing the structures from all individual systematic searches. A comparison with the substrate accessible volume determined with molecular dynamics (MD) simulation (V50–500psec) is shown in the last row.