Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.520 kcal/mol/HA)
✓ Good fit quality (FQ -5.25)
✗ Very high strain energy (37.6 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.218
kcal/mol
LE
-0.520
kcal/mol/HA
Fit Quality
-5.25
FQ (Leeson)
HAC
35
heavy atoms
MW
475
Da
LogP
1.88
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 37.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 0
Hydrophobic 24
π–π 0
Clashes 6
Severe clashes 0
| Final rank | 5.623884659738566 | Score | -18.2183 |
|---|---|---|---|
| Inter norm | -0.613965 | Intra norm | 0.0934414 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 0 |
| Artifact reason | geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 36.4 | ||
| Residues | A:ALA32;A:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;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 | 16 | Native recall | 0.80 |
| Jaccard | 0.64 | 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
No hydrogen bonds detected for this pose.
π–π interactions
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1720 | 4.535339811967942 | -0.635769 | -20.3073 | 0 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1714 | 4.572797254878703 | -0.633324 | -17.9997 | 0 | 17 | 17 | 0.85 | 0.00 | - | no | Open |
| 1712 | 4.771130659220231 | -0.75472 | -22.0738 | 1 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1713 | 4.851097733300788 | -0.666049 | -22.9175 | 0 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1705 | 5.044440997517616 | -0.642658 | -21.94 | 0 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1711 | 5.623884659738566 | -0.613965 | -18.2183 | 0 | 21 | 16 | 0.80 | 0.00 | - | no | Current |
| 1715 | 53.828405534668164 | -0.618802 | -19.7275 | 1 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1717 | 54.152838568673786 | -0.651659 | -16.8162 | 1 | 16 | 13 | 0.65 | 0.00 | - | no | Open |
| 1709 | 55.15234308877652 | -0.679878 | -22.245 | 1 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1706 | 55.54239512387421 | -0.611104 | -17.3594 | 1 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1708 | 55.67286637478479 | -0.689306 | -22.4434 | 0 | 16 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1718 | 56.61673764836314 | -0.659894 | -20.372 | 0 | 18 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1719 | 56.658453222104086 | -0.695113 | -24.7173 | 1 | 14 | 12 | 0.60 | 0.00 | - | yes | Open |
| 1716 | 56.674706386608094 | -0.731068 | -20.5899 | 0 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1710 | 57.06885983104804 | -0.612114 | -19.1342 | 0 | 15 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1707 | 60.47644281497014 | -0.613241 | -14.823 | 1 | 12 | 10 | 0.50 | 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
-18.218kcal/mol
Ligand efficiency (LE)
-0.5205kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.250
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
474.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.88
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
247.76kcal/mol
Minimised FF energy
210.12kcal/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.