Table 2.
Analysis of 2SIC docking
| Run | Total in DOT 200,000 (best) | DOT -> ASP_Elec Number in top |
ACE_Elec -> ASP_Elec Number in top |
||||
|---|---|---|---|---|---|---|---|
| 2,000 | 100 | 30 (best) | 2,000 | 100 | 30 (best) | ||
| Stationary = Enzyme (no Ca ions); Moving = Inhibitor Monomer | |||||||
| 2SIC_b | 98 (1440) | 1 | 1 | 1 ( 26) | 79 | 47 | 7 ( 7) |
| 2SIC_u (0 bumps) | 19(8114) | 0 | 0 | 0 (–) | 14 | 5 | 4(5) |
| 2SIC_u (10 bumps) | 0 | 0 | 0 | 0 (–) | 0 | 0 | 0 (–) |
| Stationary = Inhibitor Monomer; Moving = Enzyme (no Ca ions) | |||||||
| 2SIC_b | 418 (1) | 116 | 77 | 23 ( 1) | 252 | 68 | 25(2) |
| 2SIC_u (0 bumps) | 61 (438) | 6 | 6 | 1 ( 28) | 33 | 13 | 1 ( 28) |
| 2SIC_u (10 bumps) | 246(1711) | 1 | 1 | 0 ( 90) | 79 | 3 | 0 ( 40) |
| Stationary = Inhibitor Monomer; Moving = Enzyme with 2 Ca ions | |||||||
| 2SIC_b | 392 (2) | 99 | 78 | 25 ( 1) | 249 | 68 | 26 ( 2) |
| 2SIC_u (0 bumps) | 59 (487) | 5 | 5 | 2(19) | 33 | 13 | 0 ( 38) |
| 2SIC_u (10 bumps) | 230 (1741) | 1 | 1 | 0 ( 66) | 97 | 5 | 3 ( 7) |
| Stationary = Inhibitor dimer; Moving = Enzyme with 2 Ca ions | |||||||
| 2SIC_b | 561 (18) | 95 | 81 | 24(1) | 402 | 74 | 24 ( 2) |
| 2SIC_u (0 bumps) | 93 (384) | 4 | 4 | 4(3) | 49 | 14 | 0 ( 33) |
| 2SIC_u (10 bumps) | 193 (2202) | 0 | 0 | 0 (–) | 176 | 38 | 17 (1) |