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. 2016 Sep 1;24(5):453–468. doi: 10.4062/biomolther.2016.168

Table 4.

Topo II docking results of combined inhibitors

Name Target Total Score1 Crash2 Polar3 Similarity4
PU3 Hsp90 13.1154 −0.9961 4.5667 0.541
8-Cl-ATP Topo II 11.2764 −2.0944 11.0551 0.527
3t Topo II 10.4766 −0.6886 1.7276 0.397
Comp. 14mod Topo II 10.2868 −2.5358 3.0286 0.407
Comp. 14 Topo II 9.927 −2.1249 3.0481 0.427
AUY922 Hsp90 9.8884 −3.5617 3.1905 0.463
Salvicine R Topo II 8.5495 −2.5071 2.9333 0.333
CCT018159 Hsp90 8.0916 −0.9934 2.739 0.382
SNX0723 Hsp90 8.034 −5.2877 2.8872 0.443
NSC348400 Topo II 7.9712 −3.1936 5.9702 0.568
Comp. 2 Topo II 7.9074 −0.4726 2.1046 0.418
Daurinol Topo II 7.564 −1.1849 4.962 0.459
Comp. 5 Topo II 7.4758 −1.6766 2.5831 0.404
QAP1 Topo II 7.3683 −2.2725 2.9142 0.372
G3130 Hsp90 7.1866 −0.3941 3.5543 0.336
Comp. 1 Topo II 7.1634 −1.3298 3.7455 0.235
Salvicine S Topo II 7.0436 −2.892 3.1112 0.461
NSC35866 Topo II 6.9393 −1.0221 2.0358 0.458
KF58333 Hsp90 6.7973 −4.5147 2.4482 0.380
CPUY201112 Hsp90 6.7935 −2.242 1.4817 0.528
AT13387 Hsp90 6.2906 −9.1331 4.0913 0.415
Emodin Topo II 6.279 −0.6391 3.2784 0.440
2c Topo II 5.9724 −5.5461 0.0714 0.342
Pochonin D Hsp90 5.8197 −3.0107 1.6854 0.406
o-RDC Hsp90 5.743 −6.3103 1.714 0.393
Pochonin A Hsp90 5.6544 −3.0449 1.7182 0.431
c-RDC Hsp90 5.571 −3.8203 2.7142 0.353
Comp. 18 Topo II 5.2181 −0.9817 2.1991 0.381
KF25706 Hsp90 4.9578 −3.5256 2.2759 0.467
KF29163 Hsp90 4.8178 −2.5315 2.4504 0.406
RDC Hsp90 4.2342 −2.6456 1.1539 0.421
Aigialomycin D Hsp90 4.1481 −4.3331 4.1964 0.433
TSC24 Topo II 4.1158 −0.8441 0.0514 0.392
Gambogic acid Topo II 3.8992 −7.3216 0.844 0.385
D11 Topo II −1.4678 −14.195 1.1678 0.361
KOSN1559 Hsp90 −2.5462 −14.8183 2.1768 0.428
GDM Hsp90 −4.9652 −18.4653 2.1288 0.358
17-AAG Hsp90 −6.3308 −17.5419 0.7688 0.478
17-DMAG Hsp90 −8.4678 −21.6041 1.4689 0.508
1

Total Score represents the total Surflex-Dock score expressed as –log(Kd),

2

Crash is the degree of inappropriate penetration by the ligand into the protein between ligand atoms that are separated by rotatable bonds. Crash scores close to 0 are favorable,

3

Polar values show the contribution of the polar interactions to the total score,

4

Similarity indicates the difference between the top scoring pose and the original ligand (AMPPNP) used as the reference.