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 (-0.637 kcal/mol/HA)
✓ Good fit quality (FQ -6.47)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (59.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.919
kcal/mol
LE
-0.637
kcal/mol/HA
Fit Quality
-6.47
FQ (Leeson)
HAC
36
heavy atoms
MW
505
Da
LogP
-1.64
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 59.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 1
| Final rank | 7.805520615979624 | Score | -22.9192 |
|---|---|---|---|
| Inter norm | -0.750888 | Intra norm | 0.114245 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 72.4 | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;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 | 17 | Native recall | 0.85 |
| Jaccard | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2247 | 3.7946447387886195 | -0.537129 | -17.9266 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1569 | 4.3560499969789905 | -0.783677 | -27.735 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2791 | 4.718392721164976 | -0.746661 | -23.6458 | 1 | 15 | 15 | 0.75 | 0.00 | - | no | Open |
| 3414 | 4.792925367259253 | -0.702076 | -24.8734 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2862 | 5.5336761737609566 | -0.763306 | -24.8595 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1704 | 6.239251212045458 | -0.853476 | -27.9229 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1705 | 5.3234168554522086 | -0.860086 | -28.9056 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1567 | 5.3642442253055655 | -0.848022 | -28.6428 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2790 | 6.024767363233897 | -0.725953 | -22.5538 | 4 | 17 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1568 | 6.293675845619628 | -0.897491 | -30.3221 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1570 | 7.123379913345838 | -0.814469 | -27.6303 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1706 | 7.38344745843832 | -0.820296 | -28.5862 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2789 | 7.805520615979624 | -0.750888 | -22.9192 | 4 | 18 | 17 | 0.85 | 0.20 | - | yes | Current |
| 2863 | 10.436316152341254 | -0.748481 | -24.1855 | 3 | 20 | 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
-22.919kcal/mol
Ligand efficiency (LE)
-0.6366kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.471
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
504.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.64
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
59.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
144.34kcal/mol
Minimised FF energy
84.73kcal/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.