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 (-1.180 kcal/mol/HA)
✓ Good fit quality (FQ -10.06)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (58.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.771
kcal/mol
LE
-1.180
kcal/mol/HA
Fit Quality
-10.06
FQ (Leeson)
HAC
21
heavy atoms
MW
311
Da
LogP
-0.34
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 58.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 23
π–π 1
Clashes 11
Severe clashes 0
| Final rank | 7.283237802424848 | Score | -24.7709 |
|---|---|---|---|
| Inter norm | -1.20377 | Intra norm | 0.0241974 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 7 |
| Artifact reason | geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 59.4 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31 | ||
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 | 0.44 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 926 | 5.866577316795755 | -1.57984 | -25.661 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 845 | 6.004626330901225 | -1.58028 | -26.5472 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 852 | 6.094442316072588 | -1.58469 | -26.5642 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 931 | 6.096969728975088 | -1.54268 | -29.636 | 14 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 925 | 6.180293189107612 | -1.54878 | -29.71 | 13 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 932 | 6.76360822730333 | -1.55562 | -26.3898 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2265 | 7.283237802424848 | -1.20377 | -24.7709 | 7 | 16 | 11 | 0.55 | 0.80 | - | no | Current |
| 851 | 7.4794126273081165 | -1.53915 | -29.0998 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 844 | 8.647824855949718 | -1.53292 | -29.3102 | 11 | 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
-24.771kcal/mol
Ligand efficiency (LE)
-1.1796kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.061
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
311.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.34
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
58.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-4.82kcal/mol
Minimised FF energy
-63.31kcal/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.