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 (-0.956 kcal/mol/HA)
✓ Good fit quality (FQ -8.69)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (39.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.895
kcal/mol
LE
-0.956
kcal/mol/HA
Fit Quality
-8.69
FQ (Leeson)
HAC
25
heavy atoms
MW
384
Da
LogP
1.87
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 39.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 19
π–π 2
Clashes 6
Severe clashes 2
| Final rank | 6.794108499058574 | Score | -23.8945 |
|---|---|---|---|
| Inter norm | -0.966085 | Intra norm | 0.0103034 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 36.8 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;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 | 11 | Native recall | 0.55 |
| Jaccard | 0.44 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.29 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1436 | 4.47974772446776 | -0.87688 | -20.5001 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1433 | 4.801507783266334 | -0.769662 | -16.6444 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2235 | 4.9625802041804 | -1.21664 | -27.5201 | 11 | 17 | 11 | 0.55 | 0.80 | - | no | Open |
| 2232 | 5.049848109049986 | -1.13948 | -25.6674 | 10 | 17 | 12 | 0.60 | 0.80 | - | no | Open |
| 1104 | 5.505970101690757 | -1.07919 | -27.9161 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2234 | 5.582370560767059 | -1.05349 | -24.2908 | 10 | 17 | 12 | 0.60 | 0.80 | - | no | Open |
| 1430 | 4.22564686780532 | -0.807563 | -20.306 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1434 | 5.609168907082417 | -0.843433 | -19.1758 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1435 | 6.155207841355869 | -0.801556 | -19.9892 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2233 | 6.794108499058574 | -0.966085 | -23.8945 | 5 | 16 | 11 | 0.55 | 0.40 | - | yes | Current |
| 1431 | 7.288851806137877 | -0.800948 | -21.9214 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1105 | 8.227967548241486 | -0.806212 | -20.3462 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1432 | 9.622910963999148 | -0.79574 | -20.303 | 5 | 14 | 0 | 0.00 | 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
-23.895kcal/mol
Ligand efficiency (LE)
-0.9558kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.689
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
383.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.87
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
5.48kcal/mol
Minimised FF energy
-34.36kcal/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.