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 (-0.877 kcal/mol/HA)
✓ Good fit quality (FQ -8.18)
✗ High strain energy (18.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.668
kcal/mol
LE
-0.877
kcal/mol/HA
Fit Quality
-8.18
FQ (Leeson)
HAC
27
heavy atoms
MW
377
Da
LogP
3.39
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 18.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 5.595893630632348 | Score | -23.6679 |
|---|---|---|---|
| Inter norm | -0.97743 | Intra norm | 0.100841 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes; moderate strain Δ 18.3 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER86;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 | 14 | Native recall | 0.70 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1763 | 3.1886793116212595 | -0.741479 | -20.3801 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1762 | 3.3001366044298743 | -0.728422 | -20.2258 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2428 | 3.7138734046822024 | -0.909823 | -22.4282 | 1 | 17 | 16 | 0.80 | 0.20 | - | no | Open |
| 2460 | 3.746313313204172 | -0.866501 | -21.6002 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 964 | 4.7098947576715355 | -1.07448 | -26.7837 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1061 | 8.435071689989822 | -0.858258 | -20.788 | 1 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 965 | 5.31750172013611 | -1.09833 | -28.1058 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2429 | 5.595893630632348 | -0.97743 | -23.6679 | 1 | 18 | 14 | 0.70 | 0.20 | - | yes | Current |
| 2459 | 6.595580972599691 | -0.972905 | -25.4432 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1060 | 7.82507918816123 | -0.873952 | -22.2228 | 2 | 15 | 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
-23.668kcal/mol
Ligand efficiency (LE)
-0.8766kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.178
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
377.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.39
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
95.71kcal/mol
Minimised FF energy
77.16kcal/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.