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: weak
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 12
Hydrophobic 18
π–π 0
Clashes 14
Severe clashes 3
| Final rank | 11.150236632981022 | Score | -20.2514 |
|---|---|---|---|
| Inter norm | -0.970179 | Intra norm | 0.134103 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 12 |
| Artifact reason | excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 43.5 | ||
| Residues | C:ALA338;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:SER14;C:SER162;C:THR335;C:THR51 | ||
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 | 6 | Native recall | 0.22 |
| Jaccard | 0.17 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1738 | 2.55968307657354 | -0.799942 | -25.4955 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1131 | 3.042542321866601 | -0.865279 | -23.187 | 5 | 9 | 6 | 0.22 | 0.40 | - | no | Open |
| 1725 | 3.104770957944739 | -0.664038 | -16.3815 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1513 | 3.1658121851250534 | -0.806903 | -25.3265 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1622 | 3.3691973857075914 | -0.746254 | -18.6121 | 4 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1746 | 3.5292760943637025 | -0.54692 | -16.7125 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1113 | 3.686323548398985 | -1.07384 | -19.3082 | 3 | 19 | 7 | 0.26 | 0.00 | - | no | Open |
| 1723 | 3.8691292422717307 | -1.07617 | -25.9897 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1496 | 3.9385967156534183 | -0.745696 | -21.0795 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1729 | 4.109181875494406 | -0.713333 | -17.5135 | 7 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1499 | 4.162921643913096 | -1.07093 | -26.0273 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1117 | 4.192139716747449 | -1.10645 | -30.522 | 7 | 13 | 10 | 0.37 | 0.20 | - | no | Open |
| 1726 | 4.545783907713903 | -0.700841 | -22.8056 | 7 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1745 | 4.617242705184607 | -0.601439 | -18.3291 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1619 | 4.653508273846051 | -1.03931 | -24.7969 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1639 | 4.723181844877472 | -1.02476 | -25.4375 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1505 | 4.864639636534245 | -0.871308 | -25.774 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1116 | 4.961271962305746 | -1.12755 | -24.6351 | 6 | 19 | 8 | 0.30 | 0.40 | - | no | Open |
| 1735 | 5.038029368262359 | -0.927703 | -20.5855 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1130 | 5.271404160110397 | -1.06308 | -23.9442 | 10 | 16 | 7 | 0.26 | 0.20 | - | no | Open |
| 1620 | 6.6212228840200495 | -0.831951 | -18.3243 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1642 | 3.798822856595901 | -0.711067 | -16.7275 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1484 | 3.8874177994407852 | -0.820046 | -21.2376 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1488 | 4.237709714004983 | -0.730263 | -19.2807 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1737 | 4.638067563585733 | -0.688702 | -17.8812 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1508 | 4.689827954552611 | -0.825785 | -24.6867 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1718 | 4.720994017076881 | -0.613582 | -21.5511 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1630 | 4.800015776831116 | -0.780708 | -24.9004 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1491 | 4.825088181992259 | -1.10906 | -26.8886 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1740 | 4.890043786491011 | -0.855909 | -21.1126 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1128 | 5.029000909558405 | -1.18546 | -27.4816 | 8 | 13 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1732 | 5.361784242241729 | -0.705824 | -23.6003 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1507 | 5.39485000132072 | -1.01862 | -20.9755 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1490 | 5.448645101622137 | -1.09035 | -26.5484 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1721 | 5.4592167293065526 | -0.734259 | -19.6071 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1504 | 5.5374015910497505 | -0.858415 | -19.0662 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1634 | 5.55186195173528 | -0.787746 | -25.1856 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1632 | 5.64831130815152 | -0.879714 | -22.3542 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1742 | 5.667988425592707 | -0.51228 | -17.5719 | 4 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1114 | 5.701861901704099 | -1.17295 | -27.0274 | 10 | 17 | 7 | 0.26 | 0.20 | - | yes | Open |
| 1728 | 5.764163256176092 | -0.812467 | -20.7414 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1733 | 5.92489560988692 | -0.797887 | -19.9288 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1512 | 5.92804211522604 | -0.830001 | -15.4146 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1640 | 5.931336152808932 | -0.912651 | -15.2937 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1715 | 5.9488959095670335 | -0.990443 | -27.2148 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1638 | 5.949268168034859 | -0.682819 | -14.0635 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1509 | 5.980881542025123 | -0.777548 | -24.5576 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1741 | 6.01615174250841 | -0.802307 | -21.6872 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1637 | 6.160978000404917 | -0.632674 | -15.5984 | 3 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1503 | 6.248289669852663 | -1.03568 | -21.0772 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1720 | 6.268470544737833 | -1.06744 | -25.5607 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1644 | 6.294586925344664 | -0.986176 | -19.9373 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1123 | 6.465886627789576 | -0.956587 | -27.8814 | 7 | 13 | 11 | 0.41 | 0.60 | - | yes | Open |
| 1731 | 6.565258516245077 | -0.947064 | -25.8916 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1625 | 6.5674547385121755 | -0.80422 | -19.5152 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1719 | 6.592394882308067 | -0.951356 | -19.3673 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1727 | 6.716219751901924 | -0.824631 | -21.8879 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1482 | 6.852899323460484 | -1.10664 | -29.6227 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1495 | 7.158852492505071 | -0.963716 | -21.773 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1501 | 7.208204029482742 | -0.779017 | -23.4979 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1498 | 7.314003536358998 | -1.056 | -22.9294 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1716 | 7.4265714286266205 | -1.04078 | -23.0649 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1134 | 7.432857821470237 | -1.02859 | -21.6208 | 9 | 15 | 7 | 0.26 | 0.20 | - | yes | Open |
| 1626 | 7.451017514423141 | -0.733341 | -19.7155 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1493 | 7.461299447951545 | -0.781095 | -23.928 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1511 | 7.474066927126135 | -1.02463 | -20.6559 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1627 | 7.476930774153427 | -1.09149 | -28.1081 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1643 | 7.519282735905756 | -0.981719 | -23.3852 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1497 | 7.529038184675747 | -0.7774 | -22.7566 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1483 | 7.543928861956608 | -1.12312 | -28.691 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1108 | 7.543965447005213 | -1.28187 | -27.9569 | 5 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1618 | 7.552820138597381 | -0.778676 | -17.8608 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1138 | 7.701941792722819 | -1.08288 | -25.4301 | 11 | 17 | 8 | 0.30 | 0.40 | - | yes | Open |
| 1635 | 7.706638855563687 | -1.14229 | -28.1145 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1489 | 7.736525530969521 | -0.858263 | -19.5161 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1110 | 7.740507574784928 | -1.17078 | -29.6676 | 10 | 17 | 7 | 0.26 | 0.20 | - | yes | Open |
| 1486 | 7.821297588577568 | -1.18368 | -29.1104 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1623 | 7.919139541345144 | -1.05195 | -23.7456 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1743 | 8.10807146873417 | -0.996259 | -20.4786 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1111 | 8.147339822793702 | -0.940337 | -27.2725 | 8 | 13 | 10 | 0.37 | 0.20 | - | yes | Open |
| 1118 | 8.387004098918185 | -1.03952 | -24.6599 | 8 | 18 | 6 | 0.22 | 0.00 | - | yes | Open |
| 1133 | 8.388366680142376 | -1.1154 | -22.3817 | 6 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1631 | 8.63507494153253 | -1.00846 | -25.2312 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1127 | 8.790364977913558 | -0.924496 | -28.304 | 11 | 9 | 7 | 0.26 | 0.20 | - | yes | Open |
| 1125 | 8.81313465461683 | -1.1169 | -28.5842 | 5 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1121 | 8.825594547835927 | -1.11866 | -23.4356 | 5 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1137 | 8.87098893751868 | -1.04657 | -25.011 | 6 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1115 | 9.115690411591622 | -0.98212 | -19.4988 | 9 | 16 | 6 | 0.22 | 0.00 | - | yes | Open |
| 1122 | 9.171443253387219 | -1.11985 | -30.306 | 9 | 19 | 6 | 0.22 | 0.00 | - | yes | Open |
| 1615 | 9.681055706262855 | -1.14068 | -23.4498 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1629 | 9.720934540301142 | -0.661346 | -19.0929 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1616 | 10.037380173314574 | -0.968235 | -20.8742 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1126 | 10.34135536010313 | -1.22894 | -32.2787 | 9 | 18 | 6 | 0.22 | 0.00 | - | yes | Open |
| 1645 | 10.600772152274661 | -0.694273 | -16.4654 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1139 | 11.150236632981022 | -0.970179 | -20.2514 | 12 | 15 | 6 | 0.22 | 0.00 | - | yes | Current |
| 1135 | 12.518462491724197 | -1.08697 | -22.0112 | 8 | 20 | 7 | 0.26 | 0.00 | - | yes | Open |
| 1736 | 54.69350859535184 | -0.862213 | -19.6255 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1502 | 55.027482596666076 | -1.14214 | -27.5727 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1724 | 55.46880888531007 | -0.839592 | -22.5987 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1730 | 55.47610358431292 | -0.882887 | -23.7323 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1734 | 55.74783600971683 | -0.656602 | -19.6719 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1744 | 55.92169223698973 | -0.760556 | -21.3883 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1739 | 55.962490501672264 | -0.838822 | -18.2808 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1722 | 56.16776442921846 | -0.738213 | -22.1899 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1717 | 56.26052410750512 | -0.957282 | -22.6742 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1506 | 56.4005357132122 | -1.04725 | -24.8943 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1492 | 56.432796931012355 | -0.878701 | -21.1666 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1641 | 56.63961499764506 | -0.679822 | -15.9467 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1487 | 56.70504883632422 | -1.07756 | -21.7618 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1485 | 56.9102730753152 | -0.772259 | -24.5284 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1109 | 56.98855776910196 | -1.12684 | -29.8115 | 6 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1621 | 57.006039196152074 | -0.757917 | -12.3062 | 3 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1636 | 57.03331612629544 | -1.04232 | -20.7268 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1624 | 57.20753261339276 | -1.07133 | -24.3821 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1129 | 57.20978927721319 | -1.08098 | -24.9597 | 6 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1500 | 57.27488214825072 | -0.754164 | -17.907 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1628 | 57.674084440059914 | -1.08188 | -20.2519 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1494 | 58.21094262132774 | -1.00715 | -25.9346 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1633 | 58.31320363869153 | -0.655897 | -19.544 | 4 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1617 | 58.478582408642225 | -0.777931 | -23.4203 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1120 | 58.54257709170081 | -1.23832 | -23.4198 | 6 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1124 | 58.77201925649503 | -1.24644 | -24.8465 | 5 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1510 | 59.451742981386005 | -0.999387 | -21.8207 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1112 | 60.23489044945862 | -1.39467 | -26.326 | 5 | 21 | 9 | 0.33 | 0.00 | - | yes | Open |
| 1646 | 60.40435236150235 | -0.844703 | -21.9653 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1119 | 60.417963309553755 | -0.912536 | -28.9521 | 4 | 12 | 8 | 0.30 | 0.20 | - | yes | Open |
| 1136 | 60.881259664628274 | -1.3934 | -25.2817 | 5 | 21 | 9 | 0.33 | 0.00 | - | yes | Open |
| 1132 | 61.62121843815655 | -1.14599 | -23.5792 | 4 | 19 | 8 | 0.30 | 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.