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 (-0.820 kcal/mol/HA)
✓ Good fit quality (FQ -7.55)
✗ Very high strain energy (22.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.322
kcal/mol
LE
-0.820
kcal/mol/HA
Fit Quality
-7.55
FQ (Leeson)
HAC
26
heavy atoms
MW
350
Da
LogP
-0.90
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 22.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 12
Severe clashes 0
| Final rank | 7.140917042232935 | Score | -21.3215 |
|---|---|---|---|
| Inter norm | -0.815787 | Intra norm | -0.0042722 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 2 |
| Artifact reason | geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 42.5 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER86;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 | 13 | Native recall | 0.65 |
| Jaccard | 0.57 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3237 | 5.0066249646331595 | -0.904257 | -23.9064 | 1 | 16 | 13 | 0.65 | 0.00 | - | no | Open |
| 3886 | 5.055342404317536 | -1.0106 | -27.6027 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3885 | 5.518567883001851 | -0.82397 | -21.7869 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3884 | 5.87998971947799 | -0.866387 | -21.4723 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3236 | 7.140917042232935 | -0.815787 | -21.3215 | 2 | 16 | 13 | 0.65 | 0.20 | - | no | Current |
| 3238 | 7.677171016275788 | -0.780015 | -19.188 | 2 | 16 | 12 | 0.60 | 0.20 | - | yes | Open |
| 3235 | 56.49445629366458 | -1.09339 | -24.88 | 11 | 17 | 12 | 0.60 | 0.80 | - | yes | Open |
| 3887 | 56.81677580969845 | -0.797965 | -19.7928 | 3 | 16 | 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
-21.322kcal/mol
Ligand efficiency (LE)
-0.8201kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.555
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
350.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.90
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.37kcal/mol
Minimised FF energy
31.19kcal/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.