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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.666 kcal/mol/HA)
✓ Good fit quality (FQ -6.43)
✗ High strain energy (18.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.984
kcal/mol
LE
-0.666
kcal/mol/HA
Fit Quality
-6.43
FQ (Leeson)
HAC
30
heavy atoms
MW
404
Da
LogP
2.84
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 18.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 3
Clashes 7
Severe clashes 0
| Final rank | 4.693917173896296 | Score | -19.9839 |
|---|---|---|---|
| Inter norm | -0.844218 | Intra norm | 0.178089 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 2 |
| Artifact reason | geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 20.7 | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:SER86;A:THR54;A:THR83;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 | 18 | Native recall | 0.90 |
| Jaccard | 0.86 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.14 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 530 | 3.2057635565037708 | -0.749907 | -21.1874 | 2 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 457 | 3.315080628835318 | -0.791061 | -25.5014 | 6 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 529 | 3.481902399795697 | -0.83408 | -24.8519 | 2 | 20 | 1 | 0.05 | 0.00 | - | no | Open |
| 455 | 4.140245303416389 | -0.724352 | -20.9449 | 6 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 576 | 4.693917173896296 | -0.844218 | -19.9839 | 2 | 19 | 18 | 0.90 | 0.20 | - | no | Current |
| 456 | 4.781246866948247 | -0.714375 | -22.3378 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 422 | 8.476253130545862 | -0.785771 | -17.9194 | 6 | 19 | 1 | 0.05 | 0.00 | - | no | Open |
| 575 | 5.6692435087881945 | -0.6935 | -20.9743 | 1 | 17 | 11 | 0.55 | 0.00 | - | yes | Open |
| 454 | 6.462338453067334 | -0.729474 | -18.6328 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 419 | 9.97971793295765 | -0.743713 | -19.041 | 2 | 20 | 1 | 0.05 | 0.00 | - | yes | Open |
| 421 | 12.658290186532163 | -0.63083 | -12.9809 | 1 | 20 | 1 | 0.05 | 0.00 | - | yes | Open |
| 420 | 13.216744066065624 | -0.693652 | -17.2077 | 6 | 18 | 1 | 0.05 | 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
-19.984kcal/mol
Ligand efficiency (LE)
-0.6661kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.426
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.84
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-59.34kcal/mol
Minimised FF energy
-77.39kcal/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.