| |
|
FlexS has been tested on a steadily growing set of crystallogragphicaly determined structures from the PDB. Currently the testset consists of 7 systems (receptors), 40 ligands and 103 test-pairs. A reasonable subset of the latest results is shown below. In 90% of the examples FlexS predicts the position of the base-fragment with a rms-deviation of 1.5 angstrom or below. The position of the whole test-ligand is predicted within the same accuracy in 58% of all test-cases. The mean runtime is about three minutes on a current day workstation.
To allow for a quantitative comparison of results we applied the following procedure to our examples. For a pair of ligands that bind to the same receptor. The backbones of the receptors in the corresponding pdb-files are superposed. Now the relative orientation and conformation of both ligands is fixed. One of the ligands is taken as the reference-ligand the structure and orientation of this ligand is taken from the pdb-file. The other ligand is taken as the test-ligand. The conformation and orientation of the test-ligand is used for the measurement of a rms-deviation of the predicted versus the measured conformations and orientations.
The table below provides our latest results. In the first column you see the name of the system under
consideration. The second column gives the pdb-identifiers of both ligands (in complex with the respective
protein). The third column shows the computing-time required for rigid-body superpositioning
on the one hand and flexible fitting on the other hand. The following columns display the ranks
and rms-deviations of rigid-body superpositioning (1st to 10th rank), and flexible fitting considering the
first rank, 1st to 10th rank, and all ranks, respectively. The corresponding links allow you to visually inspect
these results with a VRML-Browser (You can activate your VRML-Browser in the way described on our
help-page.). The color-coding for these graphics is :
| atom colored | the experimentally determined structure of the reference-ligand |
| red | the predicted position and structure of the test-ligand |
| dashed | paired intermolecular interactions between the reference-ligand and the test-ligand in the predicted position. The color indicates the strength of the interaction (red (strong) -- yellow (medium) -- blue (weak)). |
+------------------+-------------------+----------------+------------------------------------------+ | Receptor | PDB-Code for the | Runtime (sec) | RMSD (angstrom) at rank (r) | | | Reference Test | rigid flexible | rigid flexible | | | -ligand -ligand | fit fit | 1-10 (r) 1st 1-10 ( r) all ( r) | +------------------+-------------------+----------------+------------------------------------------+ | Carboxy- | 1cbx -- 2ctc | 4 5 | 1.94 (2) 0.65 0.55 ( 2) 0.55 ( 2) | | peptidase A | 1cbx -- 3cpa | 7 9 | 1.19 (2) 1.57 1.42 ( 3) 1.38 (236) | | | 2ctc -- 1cbx | 5 44 | 0.64 (1) 1.08 1.08 ( 1) 1.04 ( 37) | | | 2ctc -- 3cpa | 6 12 | 1.12 (1) 1.67 1.42 ( 6) 1.12 ( 39) | | | 3cpa -- 1cbx | 6 26 | 1.01 (3) 0.98 0.98 ( 1) 0.76 ( 78) | | | 3cpa -- 2ctc | 4 5 | 1.09 (1) 0.98 0.96 (10) 0.84 ( 33) | | | 6cpa -- 1cbx | 5 50 | 0.25 (1) 0.92 0.78 ( 7) 0.78 ( 7) | | | 6cpa -- 2ctc | 5 44 | 0.48 (1) 0.79 0.77 ( 3) 0.77 ( 3) | | | 6cpa -- 3cpa | 7 23 | 1.07 (1) 1.58 1.15 ( 9) 0.95 (187) | | | 6cpa -- 7cpa | 10 154 | 0.27 (1) 1.84 1.84 ( 1) 0.93 ( 19) | | | 7cpa -- 1cbx | 4 54 | 0.25 (1) 0.88 0.88 ( 1) 0.88 ( 1) | | | 7cpa -- 2ctc | 6 43 | 0.63 (1) 1.13 1.01 ( 3) 1.01 ( 3) | | | 7cpa -- 3cpa | 7 36 | 1.21 (1) 1.37 1.30 ( 2) 0.86 (228) | | | 7cpa -- 6cpa | 8 117 | 0.25 (1) 0.85 0.75 ( 4) 0.69 ( 13) | +------------------+-------------------+----------------+------------------------------------------+ | Concanavalin | 5cna -- t0013 | 5 85 | 1.38 (1) 1.76 0.72 ( 5) 0.58 ( 14) | | | t0013 -- 5cna | 8 219 | 1.47 (2) 1.56 0.97 (10) 0.43 ( 97) | +------------------+-------------------+----------------+------------------------------------------+ | Dihydrofolate- | 1dhf -- 4dfr | 14 150 | 3.11 (1) 1.56 1.39 ( 4) 1.36 ( 38) | | reductase | 4dfr -- 1dhf | 15 156 | 1.20 (1) 2.59 1.68 ( 4) 1.47 ( 91) | +------------------+-------------------+----------------+------------------------------------------+ | Endothiapepsin | 1ela -- 1eld | 9 50 | 0.99 (1) 1.10 1.09 ( 2) 0.91 ( 90) | | | 1ela -- 1ele | 9 48 | 0.33 (1) 0.76 0.69 ( 2) 0.65 (168) | | | 1ela -- t0036 | 12 71 | 3.09 (2) 3.45 2.98 ( 5) 2.83 ( 79) | | | 1elb -- 1ele | 14 56 | Inf (-) 3.76 3.63 ( 6) 3.26 ( 36) | | | 1elb -- t0035 | 14 42 | 1.75 (7) 3.46 3.46 ( 1) 2.42 ( 73) | | | 1eld -- 1ela | 10 70 | 0.59 (1) 1.01 1.01 ( 1) 1.01 ( 1) | | | 1eld -- 1ele | 9 52 | 0.55 (1) 1.16 0.98 ( 4) 0.73 ( 94) | | | 1eld -- t0035 | 10 63 | 8.53 (1) 6.94 6.83 ( 2) 2.28 (403) | | | 1eld -- t0036 | 15 79 | 3.62 (2) 6.95 6.63 (10) 6.50 ( 84) | | | 1ele -- 1ela | 9 66 | 0.31 (1) 1.85 1.33 ( 6) 0.96 ( 44) | | | 1ele -- 1eld | 10 45 | 1.01 (1) 1.85 1.35 ( 5) 1.28 ( 57) | | | 1ele -- t0036 | 14 77 | 2.50 (2) 3.28 3.23 ( 6) 2.09 (219) | | | t0036 -- 1eld | 18 46 | Inf (-) 4.21 4.13 ( 4) 3.58 ( 28) | | | t0036 -- 1ele | 16 42 | 2.69 (1) 3.26 2.95 ( 7) 2.62 (210) | +------------------+-------------------+----------------+------------------------------------------+ | Endothiapepsin | 2er7 -- 4er1 | 28 301 | 0.48 (1) 1.87 1.77 ( 9) 1.48 (140) | | | 2er7 -- 4er2 | 18 293 | 0.51 (1) 2.55 2.01 ( 3) 1.89 ( 96) | | | 2er7 -- 5er1 | 29 177 | 9.63 (1) 1.66 1.47 ( 5) 1.41 ( 62) | | | 2er7 -- 5er2 | 23 432 | 0.37 (1) 1.59 1.41 ( 7) 1.39 ( 27) | | | 5er2 -- 4er1 | 18 269 | 0.42 (1) 4.61 4.59 ( 7) 4.59 ( 7) | | | 5er2 -- 4er2 | 15 299 | 0.20 (1) 1.75 1.46 ( 8) 1.37 ( 29) | | | 5er2 -- 5er1 | 18 154 | 0.82 (1) 10.59 10.59 ( 1) 10.46 (145) | +------------------+-------------------+----------------+------------------------------------------+ | Fructose | 4fbp -- t0039 | 8 6 | 0.20 (1) 1.75 1.75 ( 1) 1.75 ( 1) | | bisphophatase | t0039 -- 4fbp | 8 186 | 0.17 (2) 1.11 0.61 ( 2) 0.61 ( 2) | +------------------+-------------------+----------------+------------------------------------------+ | Glycogen | 3gpb -- 4gpb | 6 116 | 0.36 (1) 0.74 0.66 ( 9) 0.66 ( 9) | | phosphorylase B | 3gpb -- 5gpb | 5 212 | 0.72 (1) 0.96 0.90 ( 7) 0.90 ( 7) | | | 4gpb -- 3gpb | 6 130 | 0.34 (2) 0.56 0.56 ( 1) 0.56 ( 1) | | | 4gpb -- 5gpb | 6 223 | 0.47 (2) 0.73 0.63 ( 6) 0.63 ( 6) | | | 5gpb -- 3gpb | 6 152 | 0.72 (3) 0.68 0.68 ( 1) 0.68 ( 1) | | | 5gpb -- 4gpb | 5 162 | 0.45 (1) 0.51 0.51 ( 1) 0.51 ( 1) | +------------------+-------------------+----------------+------------------------------------------+ | HIV protease | 1hiv -- 1hos | 17 220 | 0.69 (1) 3.38 3.37 ( 3) 2.39 (164) | | | 1hiv -- 1ivp | 17 382 | 0.35 (2) 12.80 12.66 ( 9) 12.33 (131) | | | 1hiv -- 1ivq | 13 209 | 0.63 (1) 1.18 1.15 ( 5) 0.95 ( 28) | | | 1hiv -- 4hvp | 16 385 | 0.24 (2) 8.88 8.88 ( 1) 8.72 ( 26) | | | 1hiv -- 4phv | 20 100 | 0.97 (2) 1.72 1.71 ( 8) 1.38 ( 49) | | | 1hiv -- 5hvp | 16 256 |13.20 (1) 11.85 11.40 ( 6) 10.67 (125) | | | 1hos -- 1ivp | 17 350 | 0.72 (1) 1.96 1.96 ( 1) 1.84 ( 59) | | | 1hos -- 1ivq | 17 198 | 0.53 (1) 10.99 10.96 ( 5) 10.72 (130) | | | 1hos -- 2mip | 24 222 | 1.02 (1) 5.62 5.57 (10) 5.48 (140) | | | 1hos -- 4hvp | 24 361 | 0.81 (1) 3.15 2.46 ( 7) 2.38 ( 67) | | | 1hos -- 4phv | 17 78 | 1.00 (1) 5.42 5.35 ( 2) 5.19 (220) | | | 1hos -- 9hvp | 14 218 | 0.43 (2) 1.95 1.93 ( 7) 1.88 ( 26) | | | 1ivp -- 1hiv | 15 343 | 0.33 (2) 12.59 12.57 ( 3) 12.08 (207) | | | 1ivp -- 1hos | 18 225 | 0.68 (2) 2.06 1.99 ( 2) 1.99 ( 23) | | | 1ivp -- 1ivq | 13 228 |11.18 (1) 11.44 11.39 ( 3) 11.02 (113) | | | 1ivp -- 4hvp | 17 329 | 0.67 (1) 11.94 11.89 ( 6) 11.22 ( 75) | | | 1ivp -- 4phv | 16 97 | 0.66 (1) 2.82 1.48 ( 5) 1.48 ( 5) | | | 2mip -- 1hos | 22 161 | 1.00 (1) 2.13 1.85 ( 4) 1.84 ( 22) | | | 2mip -- 1ivq | 18 183 | 1.00 (1) 2.41 1.71 ( 7) 1.61 (213) | | | 2mip -- 4hvp | 17 406 | 0.80 (1) 2.54 2.20 (10) 2.06 (133) | | | 2mip -- 4phv | 14 93 | 1.08 (2) 4.94 4.80 ( 7) 4.65 ( 27) | | | 2mip -- 5hvp | 17 241 | 1.20 (1) 12.38 12.17 ( 7) 11.80 (212) | | | 4hvp -- 1hos | 24 181 | 0.79 (1) 3.97 3.81 ( 9) 3.25 (178) | | | 4hvp -- 1ivq | 16 129 | 0.65 (2) 9.22 9.15 ( 8) 8.90 (212) | | | 4hvp -- 2mip | 19 326 | 0.73 (1) 2.32 2.26 ( 8) 1.89 ( 14) | | | 4hvp -- 4phv | 16 167 | 0.74 (2) 4.21 2.26 ( 9) 2.09 ( 86) | | | 4hvp -- 5hvp | 15 190 | 0.67 (2) 10.54 10.53 ( 2) 10.49 ( 31) | | | 4hvp -- 8hvp | 32 480 | Inf (-) 9.48 9.34 ( 7) 9.25 ( 42) | | | 4hvp -- 9hvp | 18 197 | 0.40 (1) 2.67 1.75 ( 3) 1.55 ( 85) | | | 8hvp -- 1hos | 21 160 | 0.36 (2) Inf Inf ( -) Inf ( -) | | | 8hvp -- 1ivq | 15 215 |11.30 (1) 2.55 2.55 ( 1) 2.46 (207) | | | 8hvp -- 2mip | 25 233 | Inf (-) Inf Inf ( -) Inf ( -) | | | 8hvp -- 4hvp | 21 279 | 0.54 (2) Inf Inf ( -) Inf ( -) | | | 8hvp -- 4phv | 18 205 |10.67 (1) 6.13 6.11 ( 9) 5.85 (150) | | | 8hvp -- 5hvp | 16 288 | 0.39 (2) 12.88 12.73 ( 9) 12.49 (213) | | | 8hvp -- 9hvp | 17 157 | 0.38 (1) 4.17 4.14 ( 2) 4.14 ( 2) | | | 9hvp -- 1hos | 15 193 | 0.43 (2) 2.42 2.22 ( 9) 2.02 (165) | | | 9hvp -- 1ivq | 17 140 | 0.87 (3) 11.05 10.95 ( 4) 1.88 ( 15) | | | 9hvp -- 4hvp | 19 378 | 0.42 (1) 12.80 12.76 ( 9) 12.53 (100) | | | 9hvp -- 4phv | 14 86 | 1.08 (2) 2.39 1.78 ( 7) 1.57 (255) | | | 9hvp -- 5hvp | 13 250 | 0.54 (2) 12.34 12.20 ( 9) 11.96 (108) | +------------------+-------------------+----------------+------------------------------------------+ | Immunoglobuline | 1dbb -- 1dbj | 9 66 | 1.45 (2) 5.87 5.81 ( 5) 1.59 ( 16) | | | 1dbb -- 1dbk | 9 9 | 1.57 (9) 3.54 1.60 ( 3) 1.60 ( 3) | | | 1dbb -- 1dbm | 11 100 | 0.58 (1) 2.66 2.41 ( 6) 1.52 ( 40) | | | 1dbb -- 2dbl | 13 31 | 0.61 (1) 2.35 1.36 ( 9) 1.34 ( 18) | | | 1dbj -- 1dbb | 10 62 | 1.42 (4) 3.17 3.13 ( 5) 1.69 ( 70) | | | 1dbj -- 1dbk | 10 10 | 0.35 (2) 0.41 0.41 ( 1) 0.41 ( 1) | | | 1dbk -- 1dbb | 11 56 | 1.21 (7) 3.28 3.16 ( 9) 1.53 ( 60) | | | 1dbk -- 1dbj | 8 56 | 0.36 (1) 1.46 1.46 ( 1) 1.46 ( 1) | | | 1dbm -- 1dbb | 9 54 | 0.40 (2) 1.25 1.20 ( 4) 1.20 ( 4) | | | 1dbm -- 1dbj | 13 75 | 1.38 (7) 5.80 1.70 ( 4) 1.70 ( 4) | | | 1dbm -- 1dbk | 13 12 | 1.26 (5) 3.56 1.77 ( 4) 1.77 ( 4) | | | 1dbm -- 2dbl | 16 32 | 0.59 (2) 9.84 1.99 ( 7) 1.99 ( 7) | | | 2dbl -- 1dbb | 10 50 | 0.41 (3) 1.20 1.17 ( 4) 1.17 ( 4) | | | 2dbl -- 1dbj | 11 56 | 1.65 (5) 5.99 1.95 (10) 1.63 ( 26) | | | 2dbl -- 1dbk | 10 10 | 1.51 (2) 3.75 1.72 ( 4) 1.72 ( 4) | | | 2dbl -- 1dbm | 15 102 | 0.53 (1) 2.68 2.19 ( 9) 1.94 ( 25) | +------------------+-------------------+----------------+------------------------------------------+ | Human rhinovirus | 2r04 -- 2r06 | 8 72 | 0.37 (1) 1.70 1.51 ( 8) 1.30 (184) | | | 2r04 -- 2r07 | 8 78 | 0.70 (1) 1.79 1.79 ( 9) 1.72 (222) | | | 2r04 -- 2rm2 | 8 93 | 0.88 (2) 13.36 13.27 ( 4) 13.02 ( 97) | | | 2r04 -- 2rr1 | 9 85 | 0.72 (2) 13.31 13.12 ( 3) 12.98 (111) | | | 2r04 -- 2rs1 | 9 82 | 0.84 (3) 13.40 13.23 ( 5) 13.07 (280) | | | 2r04 -- 2rs3 | 11 95 | 0.84 (3) 13.96 13.89 ( 9) 13.63 ( 93) | | | 2r04 -- 2rs5 | 7 74 | 0.38 (1) 1.58 1.58 ( 1) 1.28 (121) | | | 2r06 -- 2r04 | 8 83 | 0.41 (1) 1.32 0.89 ( 9) 0.78 (104) | | | 2r06 -- 2r07 | 8 77 | 0.35 (1) 1.16 0.75 ( 8) 0.53 (206) | | | 2r06 -- 2rm2 | 9 92 | 1.29 (3) 12.80 12.80 ( 1) 12.21 (240) | | | 2r06 -- 2rr1 | 11 83 | 0.50 (5) 12.94 12.76 ( 3) 12.64 (161) | | | 2r06 -- 2rs1 | 12 87 | 1.31 (2) 13.25 12.92 ( 3) 12.72 (145) | | | 2r06 -- 2rs3 | 12 94 | 1.17 (5) 13.60 13.52 (10) 13.16 (229) | | | 2r06 -- 2rs5 | 7 79 | 0.51 (1) 0.78 0.67 ( 6) 0.60 (190) | | | 2r07 -- 2r04 | 9 80 | 0.70 (1) 1.55 0.87 ( 4) 0.78 ( 13) | | | 2r07 -- 2r06 | 7 73 | 0.35 (1) 0.72 0.72 ( 1) 0.72 ( 1) | | | 2r07 -- 2rm2 | 9 90 | 1.65 (3) 13.00 12.87 ( 9) 12.73 (236) | | | 2r07 -- 2rr1 | 10 84 | 1.62 (2) 13.32 13.04 ( 4) 12.98 (148) | | | 2r07 -- 2rs1 | 9 81 | 1.82 (2) 13.20 13.20 ( 1) 12.94 (147) | | | 2r07 -- 2rs3 | 12 87 | 1.98 (2) 13.41 13.31 (10) 13.17 (153) | | | 2r07 -- 2rs5 | 7 76 | 0.73 (1) 0.96 0.87 (10) 0.87 ( 10) | | | 2rm2 -- 2r04 | 9 89 | 0.87 (2) 12.86 12.77 ( 8) 12.51 (105) | | | 2rm2 -- 2r06 | 9 75 | 1.15 (3) 11.70 11.53 ( 9) 11.26 (192) | | | 2rm2 -- 2r07 | 8 79 | 1.66 (3) 11.65 11.55 ( 6) 11.38 (109) | | | 2rm2 -- 2rr1 | 7 90 | 0.32 (1) 1.08 0.70 ( 4) 0.69 ( 46) | | | 2rm2 -- 2rs1 | 8 85 | 0.28 (1) 0.57 0.50 ( 3) 0.50 ( 3) | | | 2rm2 -- 2rs3 | 8 92 | 0.35 (1) 0.86 0.65 ( 8) 0.64 ( 54) | | | 2rm2 -- 2rs5 | 10 78 | 0.78 (3) 12.25 12.08 ( 7) 11.85 (211) | | | 2rr1 -- 2r04 | 9 85 | 0.71 (2) 12.88 12.69 ( 3) 12.45 (258) | | | 2rr1 -- 2r06 | 9 76 | 3.92 (5) 11.66 11.47 ( 3) 11.21 (122) | | | 2rr1 -- 2r07 | 9 80 | 1.64 (2) 11.65 11.58 ( 2) 11.23 (243) | | | 2rr1 -- 2rm2 | 7 95 | 0.32 (1) 0.66 0.66 ( 2) 0.66 ( 2) | | | 2rr1 -- 2rs1 | 8 90 | 0.16 (1) 1.01 0.58 ( 6) 0.58 ( 6) | | | 2rr1 -- 2rs3 | 8 97 | 0.29 (1) 0.74 0.69 ( 3) 0.68 ( 15) | | | 2rr1 -- 2rs5 | 9 73 | 0.85 (3) 12.22 12.09 ( 5) 11.79 ( 84) | | | 2rs1 -- 2r04 | 9 85 | 0.74 (3) 12.89 12.71 ( 3) 12.33 (237) | | | 2rs1 -- 2r06 | 9 78 | 1.23 (2) 11.64 11.50 ( 7) 11.29 (161) | | | 2rs1 -- 2r07 | 9 78 | 1.84 (3) 11.71 11.58 (10) 11.38 (234) | | | 2rs1 -- 2rm2 | 8 94 | 0.28 (1) 0.58 0.58 ( 1) 0.58 ( 1) | | | 2rs1 -- 2rr1 | 8 88 | 0.16 (1) 0.60 0.49 ( 6) 0.49 ( 6) | | | 2rs1 -- 2rs3 | 8 97 | 0.16 (1) 0.66 0.63 ( 9) 0.51 ( 13) | | | 2rs1 -- 2rs5 | 8 83 | 1.11 (2) 12.12 12.12 ( 1) 11.86 (114) | | | 2rs3 -- 2r04 | 9 85 | 0.45 (3) 13.13 12.92 ( 5) 12.50 (212) | | | 2rs3 -- 2r06 | 9 77 | 0.88 (3) 11.67 11.59 ( 6) 11.45 (177) | | | 2rs3 -- 2r07 | 10 80 | 1.98 (2) 11.82 11.71 ( 5) 11.54 (164) | | | 2rs3 -- 2rm2 | 8 99 | 0.33 (1) 0.85 0.65 ( 3) 0.65 ( 3) | | | 2rs3 -- 2rr1 | 8 87 | 0.29 (1) 0.99 0.99 ( 1) 0.90 ( 19) | | | 2rs3 -- 2rs1 | 8 92 | 0.16 (1) 0.71 0.61 ( 8) 0.61 ( 8) | | | 2rs3 -- 2rs5 | 9 77 | 1.06 (4) 12.25 12.10 ( 7) 11.99 (185) | | | 2rs5 -- 2r04 | 9 86 | 0.34 (1) 1.16 0.99 ( 4) 0.88 (235) | | | 2rs5 -- 2r06 | 6 74 | 0.51 (1) 1.06 0.70 ( 2) 0.52 ( 69) | | | 2rs5 -- 2r07 | 7 80 | 0.73 (1) 1.23 1.06 ( 7) 0.75 (119) | | | 2rs5 -- 2rm2 | 10 92 | 0.83 (4) 12.92 12.78 ( 3) 12.59 (229) | | | 2rs5 -- 2rr1 | 10 87 | 0.81 (3) 12.73 12.72 ( 6) 12.56 (208) | | | 2rs5 -- 2rs1 | 9 86 | 1.08 (3) 13.25 12.94 ( 3) 12.84 (259) | | | 2rs5 -- 2rs3 | 9 89 | 1.05 (2) 13.54 13.34 ( 4) 13.18 (195) | +------------------+-------------------+----------------+------------------------------------------+ | Streptavidin | 1srf -- 1srg | 7 1 | 0.81 (1) 0.81 0.66 ( 2) 0.66 ( 2) | | | 1srf -- 1srh | 8 5 | 0.49 (1) 0.86 0.65 ( 3) 0.60 ( 68) | | | 1srf -- 1sri | 8 1 | 1.10 (1) 1.09 0.90 ( 2) 0.90 ( 2) | | | 1srf -- 1srj | 7 1 | 1.02 (1) 1.15 1.11 ( 5) 1.11 ( 5) | | | 1srg -- 1srf | 7 1 | 0.83 (1) 1.05 0.99 ( 2) 0.99 ( 2) | | | 1srg -- 1srh | 7 4 | 0.72 (1) 0.98 0.88 ( 5) 0.79 ( 27) | | | 1srg -- 1sri | 7 1 | 0.91 (1) 0.99 0.65 ( 7) 0.65 ( 7) | | | 1srg -- 1srj | 7 1 | 0.51 (1) 0.74 0.74 ( 1) 0.74 ( 1) | | | 1srh -- 1srf | 8 1 | 0.47 (1) 0.64 0.64 ( 1) 0.64 ( 1) | | | 1srh -- 1srg | 7 1 | 0.74 (1) 0.87 0.74 ( 3) 0.74 ( 3) | | | 1srh -- 1sri | 7 1 | 0.82 (1) 0.92 0.62 ( 4) 0.62 ( 4) | | | 1srh -- 1srj | 8 1 | 1.06 (1) 1.41 1.09 ( 2) 1.09 ( 2) | | | 1sri -- 1srf | 7 1 | 1.23 (1) 1.80 1.35 ( 7) 1.00 ( 23) | | | 1sri -- 1srg | 6 1 | 0.90 (1) 1.08 0.95 ( 3) 0.95 ( 3) | | | 1sri -- 1srh | 7 5 | 0.88 (1) 1.12 0.92 (10) 0.92 ( 10) | | | 1sri -- 1srj | 7 1 | 1.27 (1) 1.55 1.11 ( 6) 1.11 ( 6) | | | 1srj -- 1srf | 7 1 | 1.03 (1) 1.35 1.31 ( 7) 1.31 ( 7) | | | 1srj -- 1srg | 6 1 | 0.50 (1) 0.70 0.63 ( 5) 0.63 ( 5) | | | 1srj -- 1srh | 8 5 | 1.06 (1) 1.28 1.28 ( 1) 1.10 (163) | | | 1srj -- 1sri | 7 1 | 1.26 (1) 1.46 1.32 ( 5) 1.32 ( 5) | +------------------+-------------------+----------------+------------------------------------------+ | Thermolysin | cbz -- ppp | 8 81 | 3.36 (1) 7.71 7.29 ( 8) 7.03 (348) | | | cbz -- 2tmn | 5 108 | 2.38 (6) 5.30 5.30 ( 1) 4.86 ( 39) | | | cbz -- 4tln | 4 25 | 3.45 (2) 5.14 4.45 ( 6) 2.10 (282) | | | cbz -- thior | 7 11 | 2.45 (2) 3.21 3.12 ( 6) 3.12 ( 6) | | | cbz -- rthior | 5 11 | Inf (-) 6.45 6.28 ( 3) 2.73 (201) | | | ppp -- cbz | 8 44 | 0.61 (2) 7.50 7.17 ( 7) 6.79 (283) | | | ppp -- 2tmn | 6 73 | 0.64 (1) 2.96 2.89 ( 5) 2.21 (338) | | | ppp -- 4tln | 6 11 | 1.48 (2) 2.61 2.53 ( 8) 2.12 (203) | | | ppp -- thior | 7 37 | 2.86 (2) 6.42 6.42 ( 2) 5.81 (149) | | | ppp -- rthior | 5 9 | Inf (-) 6.02 5.92 ( 6) 5.64 (108) | | | 1tlp -- cbz | 11 74 | 3.27 (7) 5.99 4.76 ( 4) 4.74 ( 44) | | | 1tlp -- ppp | 13 43 | 4.36 (9) 6.06 4.30 ( 9) 4.19 (217) | | | 1tlp -- 1tmn | 11 56 | 0.78 (1) 1.69 1.41 ( 6) 1.24 ( 71) | | | 1tlp -- 2tmn | 6 42 | 0.70 (1) 0.91 0.79 ( 6) 0.79 ( 6) | | | 1tlp -- 3tmn | 8 18 | 0.93 (2) 1.27 1.13 ( 4) 0.95 ( 17) | | | 1tlp -- 4tln | 5 37 | 1.05 (1) 1.86 1.67 ( 2) 1.43 ( 81) | | | 1tlp -- 5tln | 9 40 | 1.20 (1) 2.91 1.95 ( 2) 1.42 (134) | | | 1tlp -- 5tmn | 8 127 | 1.06 (1) 2.55 2.42 ( 3) 1.64 (179) | | | 1tlp -- thior | 6 36 | 0.79 (1) 1.34 1.03 (10) 0.81 ( 65) | | | 1tlp -- rthior | 9 39 | 4.01 (7) 4.55 3.77 (10) 0.86 ( 57) | | | 1tmn -- cbz | 10 82 | 0.62 (4) 5.91 3.54 ( 9) 1.56 (278) | | | 1tmn -- ppp | 9 44 | 5.34 (2) 4.92 4.73 ( 8) 4.63 ( 13) | | | 1tmn -- 1tlp | 10 96 | 0.78 (1) 1.92 1.58 ( 3) 1.34 ( 47) | | | 1tmn -- 2tmn | 6 62 | 0.27 (1) 0.82 0.63 ( 2) 0.63 ( 2) | | | 1tmn -- 3tmn | 7 84 | 0.86 (1) 1.38 0.98 ( 3) 0.78 (304) | | | 1tmn -- 4tln | 5 29 | 1.30 (1) 3.50 1.77 ( 7) 1.72 (283) | | | 1tmn -- 5tln | 9 34 | 0.43 (1) 6.19 6.01 ( 7) 6.01 ( 7) | | | 1tmn -- 5tmn | 10 172 | 1.25 (2) 2.81 2.52 ( 3) 2.06 ( 95) | | | 1tmn -- thior | 7 35 | 0.72 (1) 0.78 0.76 ( 6) 0.75 ( 44) | | | 1tmn -- rthior | 6 31 | 1.14 (2) 4.20 4.19 ( 4) 0.84 ( 27) | | | 2tmn -- 4tln | 4 54 | 1.10 (1) 1.87 1.82 ( 3) 1.55 ( 63) | | | 2tmn -- thior | 6 4 | 0.92 (1) 1.38 0.92 (10) 0.92 ( 10) | | | 2tmn -- rthior | 6 2 | 3.68 (1) Inf Inf ( -) Inf ( -) | | | 3tmn -- 2tmn | 7 15 | 0.73 (2) 4.45 4.00 ( 5) 3.28 (302) | | | 3tmn -- 4tln | 4 38 | 3.55 (1) 3.49 3.44 ( 4) 2.90 (307) | | | 3tmn -- thior | 5 10 | 0.35 (1) 3.28 3.08 (10) 0.99 (171) | | | 3tmn -- rthior | 5 10 | 1.31 (1) 3.72 2.18 ( 9) 0.77 ( 64) | | | 4tln -- 2tmn | 5 38 | 1.08 (1) 2.14 1.71 ( 2) 0.97 (205) | | | 4tmn -- cbz | 8 71 | 1.40 (1) 7.95 7.92 ( 7) 6.98 (238) | | | 4tmn -- ppp | 11 64 | 0.83 (1) 7.42 1.17 (10) 1.07 ( 22) | | | 4tmn -- 1tmn | 13 119 | 0.43 (1) 3.25 1.67 ( 9) 1.61 (220) | | | 4tmn -- 2tmn | 5 97 | 0.31 (1) 1.12 0.72 ( 2) 0.72 ( 2) | | | 4tmn -- 4tln | 5 30 | 1.05 (2) 3.00 1.72 ( 9) 1.56 (159) | | | 4tmn -- 5tln | 9 38 | 0.83 (1) 6.11 6.04 ( 6) 6.04 ( 6) | | | 4tmn -- 5tmn | 9 182 | 0.81 (1) 2.35 2.25 ( 7) 2.17 ( 49) | | | 4tmn -- thior | 9 46 | 0.63 (1) 4.53 4.14 ( 3) 0.64 ( 51) | | | 4tmn -- rthior | 8 14 | 1.05 (1) 4.25 1.45 ( 7) 0.99 (105) | | | 5tln -- 2tmn | 4 13 | 1.24 (1) 1.02 1.02 ( 1) 0.91 (126) | | | 5tln -- 4tln | 3 61 | 1.33 (1) 1.87 1.76 ( 6) 0.83 (304) | | | 5tln -- thior | 6 12 | 1.00 (2) 0.96 0.96 ( 1) 0.96 ( 16) | | | 5tln -- rthior | 6 14 | 0.99 (1) 1.07 0.83 ( 7) 0.83 ( 7) | | | 5tmn -- 2tmn | 4 141 | 0.37 (1) 0.70 0.51 ( 2) 0.51 ( 21) | | | 5tmn -- 3tmn | 14 101 | 0.38 (1) 0.81 0.75 ( 7) 0.75 ( 7) | | | 5tmn -- 4tln | 4 130 | 1.16 (2) 1.37 1.37 ( 1) 0.85 ( 97) | | | 5tmn -- 5tln | 8 40 | 0.91 (1) 3.25 2.74 ( 8) 1.31 (131) | | | 5tmn -- thior | 6 13 | 1.76 (1) 0.88 0.81 ( 3) 0.73 ( 39) | | | 5tmn -- rthior | 6 13 | 1.33 (1) 1.18 0.85 ( 2) 0.70 ( 13) | | | thior -- 2tmn | 5 6 | 0.85 (3) 3.79 3.79 ( 1) 1.23 (111) | | | thior -- 4tln | 4 10 | 2.89 (4) 3.54 3.37 ( 9) 3.06 (277) | | | thior -- 5tln | 9 24 | 1.04 (1) 2.49 1.73 ( 6) 1.34 ( 41) | | | thior -- rthior | 6 9 | 0.29 (1) 0.97 0.71 ( 4) 0.71 ( 4) | | | rthior -- 2tmn | 6 73 | 1.03 (4) 3.17 3.14 ( 2) 2.73 (270) | | | rthior -- 4tln | 5 12 | 2.05 (5) 3.86 3.41 ( 3) 3.03 (158) | | | rthior -- 5tln | 9 18 | 0.98 (1) 2.11 2.08 ( 4) 2.06 ( 66) | | | rthior -- thior | 6 34 | 0.29 (1) 0.59 0.59 ( 1) 0.59 ( 1) | +------------------+-------------------+----------------+------------------------------------------+ | Alpha Thrombin | 1dwc -- 1dwd | 11 131 | 1.25 (1) 1.57 1.55 ( 3) 1.44 ( 27) | | | 1dwc -- 3tapap | 9 115 | 0.44 (1) 1.96 1.83 (10) 1.83 ( 10) | | | 1dwc -- 4tapap | 11 108 | 1.33 (2) 1.44 1.37 ( 7) 1.26 ( 43) | | | 1dwd -- 1dwc | 11 128 | 1.31 (2) 1.90 1.88 ( 3) 1.64 ( 64) | | | 1dwd -- 3tapap | 10 81 | 1.35 (1) 0.86 0.81 ( 2) 0.81 ( 2) | | | 1dwd -- 4tapap | 9 77 | 2.19 (1) 2.92 2.92 ( 1) 2.59 (283) | | | 3tapap -- 1dwc | 12 107 | 0.42 (1) 2.79 1.42 ( 6) 1.10 ( 56) | | | 3tapap -- 1dwd | 11 92 | 1.39 (1) 1.76 1.41 ( 4) 1.12 ( 18) | | | 3tapap -- 4tapap | 9 74 | 1.32 (1) 1.83 1.76 ( 3) 1.52 (192) | | | 4tapap -- 1dwc | 10 109 | 1.02 (1) 1.65 1.57 ( 5) 1.33 (115) | | | 4tapap -- 1dwd | 10 86 | 1.99 (1) 2.14 1.53 ( 9) 1.42 ( 58) | | | 4tapap -- 3tapap | 8 71 | 1.04 (1) 1.86 1.61 ( 4) 1.61 ( 4) | +------------------+-------------------+----------------+------------------------------------------+ | Beta Trypsin | 1tnh -- 1tnj | 4 13 | 1.46 (1) 1.93 0.96 ( 6) 0.96 ( 6) | | | 1tnh -- 1tnk | 4 15 | 1.69 (1) 1.71 1.06 ( 8) 1.06 ( 8) | | | 1tnh -- 1tnl | 4 34 | 2.19 (1) 1.63 1.55 (10) 1.16 ( 50) | | | 1tnh -- 3ptb | 4 0 | 0.40 (1) 1.18 0.34 ( 4) 0.34 ( 4) | | | 1tni -- 1tnh | 4 25 | 1.55 (3) 1.41 1.37 ( 4) 1.37 ( 4) | | | 1tni -- 1tnj | 3 13 | 0.65 (1) 2.32 2.17 ( 2) 2.16 (139) | | | 1tni -- 1tnk | 4 14 | 1.37 (1) 1.95 1.95 ( 1) 1.70 (304) | | | 1tni -- 1tnl | 3 24 | 2.03 (1) 2.37 1.89 (10) 0.79 ( 22) | | | 1tni -- 3ptb | 4 9 | 1.42 (1) 1.40 1.39 ( 3) 1.39 ( 3) | | | 1tnj -- 1tnh | 3 19 | 1.50 (1) 1.34 1.24 ( 6) 1.24 ( 6) | | | 1tnj -- 1tni | 4 1 | 0.71 (1) 3.35 1.41 ( 7) 1.00 ( 47) | | | 1tnj -- 1tnk | 4 15 | 0.50 (1) 1.17 0.95 ( 4) 0.95 ( 4) | | | 1tnj -- 1tnl | 3 22 | 0.64 (1) 0.57 0.49 (10) 0.49 ( 10) | | | 1tnj -- 3ptb | 4 7 | 1.06 (4) 1.07 1.01 ( 2) 1.01 ( 2) | | | 1tnk -- 1tnh | 3 20 | 1.53 (2) 1.01 1.01 ( 1) 1.01 ( 1) | | | 1tnk -- 1tnj | 3 12 | 0.50 (1) 2.36 0.88 (10) 0.88 ( 10) | | | 1tnk -- 1tnl | 3 21 | 0.43 (1) 0.57 0.45 ( 9) 0.32 ( 21) | | | 1tnk -- 3ptb | 3 8 | 0.92 (2) 0.83 0.83 ( 2) 0.83 ( 2) | | | 1tnl -- 1tnh | 3 18 | 2.41 (1) 0.98 0.90 ( 7) 0.90 ( 7) | | | 1tnl -- 1tni | 4 3 | 1.83 (2) 2.20 1.91 ( 6) 0.88 (106) | | | 1tnl -- 1tnj | 3 12 | 0.63 (1) 1.20 0.97 ( 5) 0.97 ( 5) | | | 1tnl -- 1tnk | 3 14 | 0.45 (1) 1.16 0.96 ( 2) 0.96 ( 2) | | | 1tnl -- 3ptb | 4 7 | 0.81 (1) 0.73 0.72 ( 2) 0.72 ( 2) | | | 3ptb -- 1tnh | 4 1 | 0.35 (3) 0.82 0.40 ( 9) 0.40 ( 9) | | | 3ptb -- 1tnj | 4 14 | 1.09 (3) 2.06 1.71 ( 8) 0.71 ( 14) | | | 3ptb -- 1tnk | 5 16 | 0.99 (1) 1.37 1.21 ( 5) 1.10 ( 56) | | | 3ptb -- 1tnl | 4 1 | 0.88 (6) 1.03 1.03 ( 1) 1.03 ( 1) | +------------------+-------------------+----------------+------------------------------------------+ | Sum / Average | | 87.7 12.5 | 0.84 (1.7) 1.20 1.14 ( 5) 1.05 ( 87) | +------------------+-------------------+----------------+------------------------------------------+(August, 1st, 1998)
Results '99
Homepage
