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 (-0.638 kcal/mol/HA)
✓ Good fit quality (FQ -6.62)
✗ Very high strain energy (30.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.881
kcal/mol
LE
-0.638
kcal/mol/HA
Fit Quality
-6.62
FQ (Leeson)
HAC
39
heavy atoms
MW
531
Da
LogP
2.16
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 30.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 3
Severe clashes 0
| Final rank | 4.903130728654381 | Score | -24.8814 |
|---|---|---|---|
| Inter norm | -0.635438 | Intra norm | -0.00254638 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 30.2 | ||
| Residues | A:ALA32;A:ARG48;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: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 | 18 | Native recall | 0.90 |
| Jaccard | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1656 | 4.903130728654381 | -0.635438 | -24.8814 | 1 | 21 | 18 | 0.90 | 0.00 | - | no | Current |
| 1647 | 5.695292911489692 | -0.682401 | -23.6313 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Open |
| 1649 | 5.7395953257078896 | -0.618526 | -21.5551 | 1 | 18 | 17 | 0.85 | 0.00 | - | no | Open |
| 1648 | 5.7918264371202675 | -0.667942 | -25.4849 | 0 | 22 | 18 | 0.90 | 0.00 | - | no | Open |
| 1645 | 5.838683482527117 | -0.686204 | -22.1825 | 2 | 17 | 16 | 0.80 | 0.00 | - | no | Open |
| 1651 | 5.978808951914418 | -0.539691 | -16.4722 | 1 | 17 | 16 | 0.80 | 0.00 | - | no | Open |
| 1652 | 6.132359514821191 | -0.656796 | -27.7283 | 0 | 20 | 18 | 0.90 | 0.00 | - | no | Open |
| 1655 | 6.464362398936286 | -0.654491 | -25.6431 | 2 | 19 | 14 | 0.70 | 0.20 | - | no | Open |
| 1646 | 57.22925665697338 | -0.438836 | -9.30886 | 0 | 14 | 12 | 0.60 | 0.00 | - | no | Open |
| 1653 | 8.577173923388097 | -0.561834 | -22.1933 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1650 | 59.17899050978336 | -0.535042 | -17.8659 | 1 | 18 | 18 | 0.90 | 0.00 | - | yes | Open |
| 1654 | 62.076910891402896 | -0.533741 | -16.8398 | 1 | 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
-24.881kcal/mol
Ligand efficiency (LE)
-0.6380kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.621
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
530.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.16
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
211.14kcal/mol
Minimised FF energy
180.38kcal/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.