Molecular metrics status: done
Cached molecular metrics are available for this pose.
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.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.419 kcal/mol/HA)
✓ Good fit quality (FQ -4.32)
✗ Very high strain energy (43.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-15.909
kcal/mol
LE
-0.419
kcal/mol/HA
Fit Quality
-4.32
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
1.21
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 43.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 0
Clashes 13
Severe clashes 3
| Final rank | 60.78195570178589 | Score | -15.9094 |
|---|---|---|---|
| Inter norm | -0.618365 | Intra norm | 0.199696 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 19 clashes; 3 protein clashes | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:PRO93;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87 | ||
Protein summary
225 residues
| Protein target | T03 | Atoms | 3428 |
|---|---|---|---|
| Residues | 225 | Chains | 2 |
| Residue summary | LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 20 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 9 |
| IFP residues | A:ALA32; A:ARG97; A:ASP52; A:ILE45; A:LEU94; A:LYS57; A:MET53; A:NDP301; A:PHE56; A:PHE91; A:PRO88; A:SER86; A:THR180; A:THR54; A:THR83; A:TYR162; A:VAL156; A:VAL30; A:VAL31; A:VAL87 | ||
| Current overlap | 17 | Native recall | 0.85 |
| Jaccard | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1521 | 4.9679774456657695 | -0.543029 | -19.011 | 0 | 14 | 12 | 0.60 | 0.00 | - | no | Open |
| 1523 | 5.047675905677766 | -0.620666 | -21.8292 | 1 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1505 | 5.1332560760342325 | -0.524787 | -16.6242 | 0 | 19 | 18 | 0.90 | 0.00 | - | no | Open |
| 1440 | 5.192986515580906 | -0.609593 | -21.0973 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1507 | 5.265640956428076 | -0.661896 | -23.5252 | 2 | 18 | 17 | 0.85 | 0.20 | - | no | Open |
| 1524 | 5.39708211962259 | -0.61096 | -21.037 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1516 | 5.583384287110379 | -0.605303 | -23.1735 | 0 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1499 | 5.747323341546857 | -0.58205 | -18.7352 | 1 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1532 | 5.871967514326345 | -0.592291 | -21.8667 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1513 | 5.944784170304539 | -0.591386 | -19.8627 | 1 | 15 | 13 | 0.65 | 0.00 | - | no | Open |
| 1540 | 6.074165358797512 | -0.555281 | -16.0706 | 0 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1492 | 6.129052996001251 | -0.580109 | -22.0411 | 0 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1536 | 6.561455817322724 | -0.629551 | -23.4776 | 0 | 17 | 15 | 0.75 | 0.00 | - | no | Open |
| 1534 | 6.562078038786238 | -0.682793 | -25.8763 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1543 | 6.653141958072327 | -0.692194 | -20.7517 | 2 | 17 | 15 | 0.75 | 0.20 | - | no | Open |
| 1537 | 6.718062506779767 | -0.619432 | -19.8697 | 2 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1512 | 6.760033668582631 | -0.66083 | -20.6596 | 1 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1442 | 6.802656772211181 | -0.553182 | -16.494 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1503 | 7.364671167420917 | -0.669873 | -22.7429 | 1 | 18 | 15 | 0.75 | 0.20 | - | no | Open |
| 1515 | 7.456597959938161 | -0.501208 | -16.6688 | 1 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1494 | 7.636165855830813 | -0.671444 | -20.6029 | 1 | 22 | 19 | 0.95 | 0.00 | - | no | Open |
| 1491 | 8.016491541519835 | -0.597739 | -20.0785 | 1 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1437 | 8.361385685894007 | -0.630816 | -20.4842 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1497 | 9.093746282012152 | -0.664457 | -18.0645 | 2 | 19 | 16 | 0.80 | 0.20 | - | no | Open |
| 1529 | 54.613190465597526 | -0.668717 | -22.3885 | 3 | 17 | 16 | 0.80 | 0.20 | - | no | Open |
| 1531 | 54.755742158149566 | -0.525891 | -18.2891 | 0 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1522 | 54.84445165780202 | -0.578351 | -19.479 | 0 | 19 | 18 | 0.90 | 0.00 | - | no | Open |
| 1535 | 55.42486269046856 | -0.625115 | -22.3686 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1510 | 55.42500311851146 | -0.619813 | -21.4007 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1539 | 55.58151960798887 | -0.602989 | -19.9679 | 1 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1519 | 55.77023598741987 | -0.709599 | -23.3122 | 1 | 20 | 15 | 0.75 | 0.00 | - | no | Open |
| 1528 | 55.774494348028426 | -0.676589 | -21.6712 | 1 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1530 | 56.55701341131388 | -0.578698 | -17.3068 | 1 | 19 | 18 | 0.90 | 0.20 | - | no | Open |
| 1527 | 55.141009671089535 | -0.681355 | -22.1062 | 1 | 17 | 15 | 0.75 | 0.20 | - | yes | Open |
| 1508 | 55.53661443545051 | -0.630819 | -22.7239 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1514 | 56.12946775899863 | -0.542253 | -17.8866 | 0 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1520 | 56.266106775976176 | -0.692984 | -23.9626 | 1 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1495 | 56.43759905760856 | -0.705209 | -22.6888 | 1 | 16 | 14 | 0.70 | 0.20 | - | yes | Open |
| 1526 | 56.48312097674204 | -0.710112 | -26.8488 | 2 | 21 | 17 | 0.85 | 0.20 | - | yes | Open |
| 1496 | 56.50711854685374 | -0.662781 | -23.6707 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1444 | 56.52942553260529 | -0.556925 | -19.7972 | 0 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1511 | 56.54826079292153 | -0.701031 | -21.992 | 1 | 17 | 15 | 0.75 | 0.20 | - | yes | Open |
| 1500 | 56.56849960080549 | -0.648276 | -23.2326 | 2 | 18 | 17 | 0.85 | 0.20 | - | yes | Open |
| 1502 | 56.630317414551925 | -0.639607 | -22.6845 | 1 | 20 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1443 | 56.68932707456703 | -0.552632 | -20.137 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1541 | 56.71392513308308 | -0.683813 | -22.9241 | 2 | 19 | 14 | 0.70 | 0.20 | - | yes | Open |
| 1542 | 56.813257031124934 | -0.670289 | -24.89 | 2 | 17 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1441 | 56.8710431913947 | -0.633704 | -24.8522 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1438 | 57.21781875588516 | -0.59103 | -21.2831 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1544 | 57.520387366420834 | -0.616963 | -19.1191 | 2 | 17 | 15 | 0.75 | 0.20 | - | yes | Open |
| 1501 | 57.521241547351835 | -0.608198 | -16.2352 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1506 | 57.8644281160688 | -0.61838 | -22.0039 | 2 | 18 | 17 | 0.85 | 0.20 | - | yes | Open |
| 1518 | 58.07448535088226 | -0.693684 | -23.7228 | 1 | 20 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1517 | 58.082099281509116 | -0.637516 | -20.3713 | 0 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1498 | 58.30120748457241 | -0.602426 | -18.9869 | 2 | 19 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1504 | 58.301410806545654 | -0.661661 | -22.1095 | 2 | 15 | 13 | 0.65 | 0.20 | - | yes | Open |
| 1490 | 58.86413650375113 | -0.631569 | -24.8469 | 1 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1439 | 58.87958389742804 | -0.643081 | -25.4708 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1533 | 59.11860950740848 | -0.65346 | -22.0119 | 1 | 19 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1525 | 59.406563136033185 | -0.604898 | -22.3644 | 0 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1489 | 59.74999819604028 | -0.617839 | -10.5751 | 2 | 17 | 14 | 0.70 | 0.20 | - | yes | Open |
| 1493 | 60.58102574013023 | -0.616093 | -21.9295 | 2 | 19 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1538 | 60.78195570178589 | -0.618365 | -15.9094 | 2 | 20 | 17 | 0.85 | 0.00 | - | yes | Current |
| 1509 | 62.276257550068564 | -0.551253 | -19.3512 | 2 | 17 | 15 | 0.75 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-15.909kcal/mol
Ligand efficiency (LE)
-0.4187kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.316
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.21
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
285.00kcal/mol
Minimised FF energy
241.97kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.