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 (-0.736 kcal/mol/HA)
✓ Good fit quality (FQ -7.03)
✗ Very high strain energy (26.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.344
kcal/mol
LE
-0.736
kcal/mol/HA
Fit Quality
-7.03
FQ (Leeson)
HAC
29
heavy atoms
MW
400
Da
LogP
4.00
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 10
Severe clashes 3
| Final rank | 9.083079902099815 | Score | -21.3437 |
|---|---|---|---|
| Inter norm | -0.792502 | Intra norm | 0.0565136 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 26.6 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER44;A:THR180;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49 | ||
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 | 0.46 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 610 | 3.685830007438107 | -0.78349 | -21.3478 | 1 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 611 | 4.253822098757453 | -0.915901 | -20.5087 | 2 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 658 | 4.829759646965331 | -0.895794 | -23.4413 | 3 | 18 | 17 | 0.85 | 0.40 | - | no | Open |
| 660 | 5.405550788053735 | -0.902247 | -25.0535 | 3 | 17 | 16 | 0.80 | 0.40 | - | no | Open |
| 517 | 5.642420428827188 | -0.968212 | -27.5158 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 516 | 5.833239843107243 | -0.723314 | -17.6416 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 655 | 6.424708590057821 | -0.69937 | -20.2487 | 4 | 14 | 13 | 0.65 | 0.20 | - | no | Open |
| 656 | 4.6332790285428604 | -0.797937 | -25.2024 | 2 | 17 | 14 | 0.70 | 0.20 | - | yes | Open |
| 609 | 6.648353536283175 | -0.810897 | -21.4296 | 3 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 515 | 7.9523074677618 | -0.809152 | -21.8125 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 659 | 9.083079902099815 | -0.792502 | -21.3437 | 2 | 15 | 11 | 0.55 | 0.00 | - | yes | Current |
| 514 | 56.276562015427785 | -0.775938 | -22.1362 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 657 | 56.39554267184754 | -0.809609 | -22.3018 | 3 | 13 | 10 | 0.50 | 0.40 | - | yes | Open |
| 612 | 58.58688435153984 | -0.788018 | -20.9791 | 4 | 14 | 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
-21.344kcal/mol
Ligand efficiency (LE)
-0.7360kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.026
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
400.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.00
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
18.55kcal/mol
Minimised FF energy
-7.79kcal/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.