Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 10
π–π 0
Clashes 9
Severe clashes 2
| Final rank | 7.2614977650152355 | Score | -23.7453 |
|---|---|---|---|
| Inter norm | -1.23065 | Intra norm | 0.198246 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 7 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 31.9 | ||
| Residues | C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:SER178;C:THR335;C:THR51;C:VAL55 | ||
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | C:ALA284; C:ALA365; C:ARG222; C:ARG228; C:ARG287; C:ASN223; C:ASN254; C:GLN165; C:GLU202; C:GLY195; C:GLY196; C:GLY197; C:GLY286; C:ILE199; C:ILE285; C:LEU227; C:LEU334; C:LYS60; C:MET333; C:NDP800; C:PHE198; C:PHE367; C:PRO167; C:SER200; C:TYR221; C:VAL194; C:VAL366 | ||
| Current overlap | 8 | Native recall | 0.30 |
| Jaccard | 0.22 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.25 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 1 | Residue recall | 0.25 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
No π–π interactions detected for this pose.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1664 | 2.0036394445380306 | -1.15808 | -24.9154 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1646 | 2.4517052460249262 | -0.843196 | -23.6642 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1670 | 2.5790307701654687 | -0.92064 | -24.8589 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1274 | 2.677312595255807 | -1.19475 | -27.3646 | 8 | 12 | 8 | 0.30 | 0.20 | - | no | Open |
| 2665 | 2.8865567453964025 | -1.0181 | -18.0365 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2691 | 3.4691161732767055 | -0.861602 | -25.3364 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2666 | 3.5485524237792694 | -1.08269 | -28.9391 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1649 | 3.6493291443226967 | -0.88316 | -21.6082 | 10 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1881 | 3.6710628855185403 | -1.04937 | -20.8239 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1654 | 3.841769882161217 | -0.894815 | -24.4786 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1641 | 3.857783009713545 | -0.841703 | -22.9215 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1294 | 3.861647613579441 | -1.18517 | -27.7219 | 4 | 16 | 7 | 0.26 | 0.20 | - | no | Open |
| 2673 | 3.8656150004315544 | -1.0936 | -22.5323 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1669 | 3.8663937899777774 | -0.862911 | -20.6731 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2670 | 3.873070236674073 | -1.2121 | -29.3451 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2689 | 3.8919891268599898 | -1.00119 | -22.3205 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2667 | 3.9600820497776894 | -1.01764 | -23.268 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1897 | 3.9758495905854976 | -0.845623 | -19.2251 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1666 | 4.070511346139588 | -1.01176 | -27.6916 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2693 | 4.233466861440659 | -1.09733 | -26.047 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2674 | 4.370587621344139 | -0.902865 | -22.5157 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2686 | 4.3879664014634665 | -1.17473 | -29.5457 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1891 | 4.391549773254736 | -0.898488 | -22.7447 | 10 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2695 | 4.571631414532295 | -0.832552 | -18.7541 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1895 | 4.657164745543684 | -0.88283 | -22.385 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1271 | 4.675867421852265 | -1.35983 | -32.7443 | 8 | 19 | 6 | 0.22 | 0.20 | - | no | Open |
| 1872 | 4.7116261217825635 | -1.11082 | -26.9983 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1295 | 4.794617101589955 | -1.30881 | -29.7381 | 9 | 19 | 6 | 0.22 | 0.20 | - | no | Open |
| 1896 | 5.045663760447358 | -1.01285 | -24.2908 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1875 | 5.407247914155205 | -0.816317 | -17.9906 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1287 | 5.4112451961541685 | -1.43837 | -31.2265 | 10 | 18 | 6 | 0.22 | 0.20 | - | no | Open |
| 1288 | 6.058916997744422 | -1.0997 | -25.8285 | 9 | 19 | 7 | 0.26 | 0.20 | - | no | Open |
| 1279 | 6.119766456352393 | -1.30366 | -30.0006 | 8 | 19 | 6 | 0.22 | 0.00 | - | no | Open |
| 2680 | 3.241396545574331 | -1.07224 | -25.2239 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1270 | 4.286375934598222 | -1.25583 | -26.743 | 5 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1284 | 4.395321215357948 | -0.939478 | -22.3978 | 7 | 10 | 9 | 0.33 | 0.20 | - | yes | Open |
| 1640 | 4.661645860200344 | -1.19289 | -21.8634 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1644 | 4.686203300091926 | -1.17672 | -25.8283 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2685 | 4.811593602361907 | -1.04711 | -18.7596 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2672 | 4.833643829594013 | -1.10997 | -26.1761 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1273 | 4.911927001422391 | -1.2178 | -24.1743 | 5 | 17 | 7 | 0.26 | 0.20 | - | yes | Open |
| 1902 | 4.996775720165675 | -0.630737 | -14.8113 | 2 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2694 | 5.28092357003271 | -1.13598 | -27.7085 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1883 | 5.284792107496647 | -0.817449 | -20.3245 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1643 | 5.3563418965949 | -1.28492 | -28.322 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1894 | 5.389254239667506 | -0.760073 | -20.2071 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1878 | 5.40936180975676 | -0.880245 | -22.1196 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1647 | 5.419838848172868 | -1.092 | -21.0392 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1880 | 5.534290614366108 | -1.21136 | -28.7087 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1286 | 5.546060559084917 | -1.21235 | -26.9383 | 6 | 19 | 8 | 0.30 | 0.40 | - | yes | Open |
| 1663 | 5.669767470506789 | -1.16046 | -23.6826 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1893 | 5.671645351060349 | -0.949598 | -23.7098 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1648 | 5.754304353963105 | -1.24316 | -23.7392 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1879 | 5.762569296654597 | -1.07321 | -22.9081 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2682 | 5.767503677412259 | -0.947118 | -19.1917 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1898 | 5.7859948824607095 | -0.869055 | -23.1001 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2676 | 5.827630634304007 | -1.12374 | -25.628 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1667 | 5.828487419482125 | -1.10732 | -24.7053 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1888 | 6.008747570754046 | -1.10968 | -24.7038 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2683 | 6.046266148916322 | -0.934088 | -22.4055 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2677 | 6.061586273956974 | -1.08718 | -25.1546 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1662 | 6.088295699961167 | -1.04434 | -28.2457 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1659 | 6.111204998509691 | -1.12878 | -28.3402 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1877 | 6.131210729448377 | -1.16302 | -25.2733 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1291 | 6.149971827131491 | -1.43516 | -34.4087 | 9 | 18 | 6 | 0.22 | 0.00 | - | yes | Open |
| 2678 | 6.209626253036427 | -1.1225 | -26.8234 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1282 | 6.258092919188114 | -1.22549 | -26.1527 | 9 | 19 | 6 | 0.22 | 0.00 | - | yes | Open |
| 1903 | 6.302540950665059 | -1.16059 | -25.8322 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1283 | 6.353840008586844 | -1.24912 | -26.2641 | 10 | 18 | 6 | 0.22 | 0.60 | - | yes | Open |
| 1885 | 6.357324166973006 | -0.868131 | -16.5851 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2684 | 6.38624420670212 | -1.25295 | -30.6033 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2688 | 6.4643498223565015 | -1.12635 | -26.57 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1290 | 6.750625227065364 | -1.28395 | -27.5376 | 7 | 17 | 7 | 0.26 | 0.40 | - | yes | Open |
| 1658 | 6.865328676217004 | -0.969468 | -24.0126 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1655 | 6.931372484735049 | -1.21155 | -27.1974 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1661 | 6.937733748980174 | -0.951271 | -21.585 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1889 | 6.9591521677864865 | -1.16173 | -27.5565 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1656 | 7.0972847033653155 | -1.16375 | -18.932 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1886 | 7.177121107111271 | -1.08049 | -24.1065 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1267 | 7.24577005514249 | -1.44617 | -32.5652 | 8 | 19 | 6 | 0.22 | 0.00 | - | yes | Open |
| 1278 | 7.2614977650152355 | -1.23065 | -23.7453 | 7 | 17 | 8 | 0.30 | 0.40 | - | yes | Current |
| 2671 | 7.343547988586272 | -0.945021 | -17.4785 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1653 | 7.347576728827588 | -0.832784 | -14.5491 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2669 | 7.347602007361475 | -1.03482 | -22.3138 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1266 | 7.480233105813598 | -1.27998 | -25.766 | 5 | 17 | 7 | 0.26 | 0.40 | - | yes | Open |
| 1887 | 7.481220194694499 | -0.707462 | -18.1142 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1901 | 7.635886638652579 | -1.10042 | -21.4746 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1639 | 7.641467117669837 | -1.28704 | -29.4642 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1275 | 7.713760322624972 | -1.18796 | -29.8893 | 11 | 16 | 7 | 0.26 | 0.40 | - | yes | Open |
| 1280 | 7.735668110909788 | -0.945586 | -24.584 | 8 | 12 | 11 | 0.41 | 0.60 | - | yes | Open |
| 1652 | 7.781700441655053 | -1.11376 | -22.1214 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1874 | 8.047350238077435 | -0.975911 | -23.4034 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1268 | 8.089753325609232 | -1.05857 | -25.7203 | 8 | 9 | 7 | 0.26 | 0.20 | - | yes | Open |
| 1292 | 8.260886670393795 | -1.06401 | -23.7326 | 7 | 20 | 7 | 0.26 | 0.00 | - | yes | Open |
| 1296 | 8.526052315566226 | -1.04754 | -21.0324 | 7 | 19 | 7 | 0.26 | 0.00 | - | yes | Open |
| 1269 | 9.726962457512965 | -1.34511 | -22.554 | 5 | 18 | 7 | 0.26 | 0.20 | - | yes | Open |
| 2664 | 54.28719705741753 | -1.16453 | -25.0883 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1665 | 54.510581545452986 | -1.02398 | -24.0739 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2692 | 54.691204418182785 | -1.18612 | -27.6801 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1882 | 55.04741131651146 | -0.89169 | -23.2336 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1899 | 55.23605760396881 | -0.840377 | -23.0236 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1281 | 55.38884784553741 | -1.2866 | -26.6096 | 8 | 19 | 6 | 0.22 | 0.00 | - | yes | Open |
| 2679 | 55.663104997064245 | -1.13707 | -27.8215 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2690 | 55.76573571984104 | -0.842806 | -23.9076 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1657 | 55.788614226498396 | -0.881286 | -17.4527 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1876 | 55.947249410379804 | -1.15895 | -22.1949 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2687 | 56.01427014055991 | -1.02524 | -26.8104 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1660 | 56.07817487811586 | -1.06335 | -24.6291 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1650 | 56.28850879795868 | -0.909731 | -20.4969 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1884 | 56.351617552468355 | -1.10006 | -25.256 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1900 | 56.47807437540237 | -0.990028 | -20.8241 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2675 | 56.53186320596331 | -0.902774 | -21.0376 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1642 | 56.66554591665248 | -1.06351 | -25.0439 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1892 | 56.70140997585565 | -0.88645 | -18.4821 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2681 | 56.82858694515928 | -0.983917 | -21.3794 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1873 | 56.86212011556889 | -1.09485 | -21.3202 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2668 | 56.938725128809075 | -1.10225 | -25.0528 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1285 | 56.974600897001615 | -1.33359 | -27.7288 | 6 | 18 | 8 | 0.30 | 0.00 | - | yes | Open |
| 1645 | 57.383806280530834 | -1.05251 | -22.5247 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1265 | 57.46409993718715 | -1.40036 | -28.8465 | 4 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1276 | 57.54456773834331 | -1.07092 | -29.1331 | 8 | 11 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1890 | 57.648728193917634 | -0.882703 | -20.376 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1272 | 58.13085628750952 | -1.37472 | -28.4213 | 10 | 15 | 5 | 0.19 | 0.20 | - | yes | Open |
| 1293 | 58.27353966123226 | -1.48517 | -28.5808 | 6 | 18 | 8 | 0.30 | 0.00 | - | yes | Open |
| 1668 | 58.55831754343881 | -1.16835 | -22.3372 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1277 | 58.66319862491209 | -1.48722 | -30.9174 | 5 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1289 | 58.85552518406297 | -1.37513 | -30.1521 | 4 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1651 | 59.02428000539127 | -1.2283 | -23.8091 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.