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 (-1.030 kcal/mol/HA)
✓ Good fit quality (FQ -9.61)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (34.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-27.798
kcal/mol
LE
-1.030
kcal/mol/HA
Fit Quality
-9.61
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
1.19
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 34.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 23
π–π 2
Clashes 10
Severe clashes 1
| Final rank | 7.316161169363361 | Score | -27.7984 |
|---|---|---|---|
| Inter norm | -0.998196 | Intra norm | -0.0313736 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 35.3 | ||
| Residues | A:ALA32;A:ARG97;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;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 | 15 | Native recall | 0.75 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.57 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2173 | 3.8345008776306306 | -0.937733 | -26.8154 | 7 | 18 | 16 | 0.80 | 0.60 | - | no | Open |
| 2084 | 4.198712269445888 | -1.00925 | -27.9623 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1064 | 4.226444352922489 | -0.949988 | -21.439 | 9 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 1321 | 4.463774663390536 | -0.745014 | -17.1304 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1581 | 4.764200594088818 | -0.761878 | -19.574 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2172 | 5.292143248216333 | -1.03355 | -25.1287 | 8 | 15 | 13 | 0.65 | 0.80 | - | no | Open |
| 752 | 7.178404730818723 | -1.12639 | -29.0563 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1322 | 5.9536044379003865 | -0.739406 | -18.7461 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2171 | 7.316161169363361 | -0.998196 | -27.7984 | 7 | 17 | 15 | 0.75 | 0.80 | - | yes | Current |
| 1065 | 7.516959271657992 | -1.0482 | -25.1368 | 8 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2174 | 7.548052921400164 | -1.00177 | -28.0737 | 7 | 17 | 14 | 0.70 | 0.60 | - | yes | Open |
| 1320 | 9.439912653943008 | -0.883222 | -24.6464 | 5 | 14 | 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
-27.798kcal/mol
Ligand efficiency (LE)
-1.0296kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.606
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
383.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.19
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
160.63kcal/mol
Minimised FF energy
126.67kcal/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.