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 (-0.910 kcal/mol/HA)
✓ Good fit quality (FQ -8.49)
✓ Strong H-bond network (12 bonds)
✗ Very high strain energy (21.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.572
kcal/mol
LE
-0.910
kcal/mol/HA
Fit Quality
-8.49
FQ (Leeson)
HAC
27
heavy atoms
MW
385
Da
LogP
-0.25
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 21.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 12
Hydrophobic 24
π–π 2
Clashes 11
Severe clashes 2
| Final rank | 57.95097422036898 | Score | -24.5719 |
|---|---|---|---|
| Inter norm | -1.00985 | Intra norm | 0.0997749 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 12 |
| Artifact reason | excluded; geometry warning; 14 clashes; 2 protein clashes | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER86;A:THR180;A:THR83;A:TRP47;A:TYR162;A:TYR178;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 | 14 | Native recall | 0.70 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 5 | Strict recall | 0.71 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3242 | 4.2728156098114045 | -0.754087 | -20.1353 | 0 | 17 | 17 | 0.85 | 0.00 | - | no | Open |
| 3891 | 5.19085882885785 | -0.79666 | -22.0002 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3757 | 5.26050911365788 | -0.732283 | -20.2651 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3756 | 5.922703007215588 | -0.843301 | -22.1417 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3758 | 6.22674625602939 | -0.915923 | -25.1809 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3890 | 6.275401598242594 | -0.844162 | -22.0048 | 5 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 3240 | 6.428001333501331 | -0.750156 | -19.8627 | 1 | 18 | 14 | 0.70 | 0.00 | - | yes | Open |
| 3893 | 7.505683751673711 | -0.815709 | -21.6246 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3241 | 7.570674924333185 | -0.867044 | -23.1995 | 2 | 16 | 15 | 0.75 | 0.00 | - | yes | Open |
| 3889 | 8.031945750794826 | -0.791485 | -21.2509 | 7 | 14 | 1 | 0.05 | 0.00 | - | yes | Open |
| 3888 | 8.399456511702608 | -0.826421 | -21.5706 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3759 | 55.29978423706398 | -0.805924 | -19.9392 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3892 | 55.807990864624685 | -0.728864 | -20.1688 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3239 | 57.95097422036898 | -1.00985 | -24.5719 | 12 | 18 | 14 | 0.70 | 0.80 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.572kcal/mol
Ligand efficiency (LE)
-0.9101kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.491
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
384.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.25
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
55.42kcal/mol
Minimised FF energy
33.71kcal/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.