Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.570 kcal/mol/HA)
✓ Good fit quality (FQ -5.92)
✗ Very high strain energy (27.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.244
kcal/mol
LE
-0.570
kcal/mol/HA
Fit Quality
-5.92
FQ (Leeson)
HAC
39
heavy atoms
MW
531
Da
LogP
2.06
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 27.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 5
Severe clashes 0
| Final rank | 5.680785857086903 | Score | -22.2439 |
|---|---|---|---|
| Inter norm | -0.645089 | Intra norm | 0.0747334 |
| Top1000 | no | Excluded | no |
| Contacts | 22 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 33.0 | ||
| Residues | A:ALA32;A:ARG48;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:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;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 | 19 | Native recall | 0.95 |
| Jaccard | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1464 | 5.509428730143796 | -0.520867 | -18.1928 | 1 | 13 | 11 | 0.55 | 0.00 | - | no | Open |
| 1458 | 5.680785857086903 | -0.645089 | -22.2439 | 1 | 22 | 19 | 0.95 | 0.00 | - | no | Current |
| 1453 | 5.824604941715309 | -0.611265 | -25.1778 | 1 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1443 | 6.192221961796047 | -0.544979 | -19.814 | 0 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1450 | 6.542215858383177 | -0.594891 | -21.356 | 1 | 14 | 13 | 0.65 | 0.00 | - | no | Open |
| 1436 | 6.585521153572293 | -0.601086 | -23.7052 | 1 | 16 | 13 | 0.65 | 0.00 | - | no | Open |
| 1451 | 6.745848121216568 | -0.620787 | -23.6819 | 1 | 18 | 14 | 0.70 | 0.20 | - | no | Open |
| 1457 | 6.750049931059524 | -0.584669 | -19.7929 | 1 | 18 | 13 | 0.65 | 0.20 | - | no | Open |
| 1442 | 6.915275108844973 | -0.5894 | -21.9221 | 0 | 23 | 19 | 0.95 | 0.00 | - | no | Open |
| 1445 | 7.467922329302385 | -0.611287 | -28.3225 | 1 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1440 | 7.925582739183767 | -0.582872 | -18.6448 | 2 | 17 | 16 | 0.80 | 0.20 | - | no | Open |
| 1434 | 7.973215159568482 | -0.670617 | -26.0583 | 1 | 17 | 15 | 0.75 | 0.00 | - | no | Open |
| 1462 | 54.911815638581345 | -0.631992 | -23.0558 | 2 | 20 | 15 | 0.75 | 0.20 | - | no | Open |
| 1447 | 54.92202282109854 | -0.656758 | -23.4547 | 1 | 16 | 10 | 0.50 | 0.00 | - | no | Open |
| 1446 | 55.671480662259455 | -0.660942 | -25.8678 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1454 | 55.71965575447093 | -0.699568 | -22.4107 | 2 | 21 | 17 | 0.85 | 0.00 | - | no | Open |
| 1439 | 55.79529845962102 | -0.608856 | -22.5847 | 1 | 14 | 11 | 0.55 | 0.00 | - | no | Open |
| 1437 | 56.184201001024284 | -0.677468 | -25.6051 | 1 | 17 | 14 | 0.70 | 0.00 | - | no | Open |
| 1444 | 56.37668543205625 | -0.634386 | -24.2291 | 2 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1435 | 56.37787864162716 | -0.565775 | -22.4017 | 0 | 19 | 14 | 0.70 | 0.00 | - | no | Open |
| 1455 | 56.43667434023049 | -0.660754 | -24.7567 | 2 | 14 | 11 | 0.55 | 0.00 | - | no | Open |
| 1459 | 56.94476587995384 | -0.652046 | -20.2903 | 0 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1448 | 56.118991582453795 | -0.64767 | -19.6065 | 1 | 18 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1438 | 56.591203625332795 | -0.609921 | -24.5171 | 0 | 22 | 18 | 0.90 | 0.00 | - | yes | Open |
| 1452 | 56.65348080484486 | -0.644473 | -23.6805 | 1 | 19 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1461 | 56.99791562961044 | -0.602026 | -24.5493 | 1 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1449 | 57.169229237197 | -0.534231 | -20.9104 | 1 | 12 | 10 | 0.50 | 0.20 | - | yes | Open |
| 1433 | 57.53727433053105 | -0.579637 | -20.6982 | 1 | 17 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1463 | 58.24847081336015 | -0.595229 | -21.1435 | 1 | 18 | 17 | 0.85 | 0.20 | - | yes | Open |
| 1460 | 58.57599012331262 | -0.594365 | -22.5919 | 1 | 18 | 16 | 0.80 | 0.00 | - | yes | Open |
| 1441 | 59.22001908332825 | -0.600628 | -23.3048 | 1 | 14 | 11 | 0.55 | 0.20 | - | yes | Open |
| 1456 | 60.634029765538855 | -0.582856 | -14.7654 | 2 | 14 | 11 | 0.55 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.244kcal/mol
Ligand efficiency (LE)
-0.5704kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.919
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
530.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.06
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
199.06kcal/mol
Minimised FF energy
172.02kcal/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.