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 (-0.536 kcal/mol/HA)
✓ Good fit quality (FQ -5.53)
✗ Very high strain energy (30.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.366
kcal/mol
LE
-0.536
kcal/mol/HA
Fit Quality
-5.53
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
2.31
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 30.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 4
Severe clashes 0
| Final rank | 5.454954362212205 | Score | -20.3655 |
|---|---|---|---|
| Inter norm | -0.598679 | Intra norm | 0.0627444 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 29.2 | ||
| Residues | A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:VAL156;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 | 14 | Native recall | 0.70 |
| Jaccard | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1399 | 4.9218507605903525 | -0.602109 | -21.5454 | 1 | 18 | 13 | 0.65 | 0.00 | - | no | Open |
| 1395 | 5.454954362212205 | -0.598679 | -20.3655 | 1 | 19 | 14 | 0.70 | 0.20 | - | no | Current |
| 1398 | 5.609614653270765 | -0.5846 | -19.4198 | 1 | 18 | 13 | 0.65 | 0.00 | - | no | Open |
| 1393 | 55.57217775106728 | -0.588273 | -12.6315 | 1 | 16 | 10 | 0.50 | 0.00 | - | no | Open |
| 1394 | 55.76851055349036 | -0.465103 | -10.7511 | 0 | 12 | 9 | 0.45 | 0.00 | - | no | Open |
| 1397 | 57.94470462470242 | -0.616932 | -9.08057 | 1 | 21 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1400 | 60.45882113921691 | -0.597766 | -18.4517 | 2 | 17 | 15 | 0.75 | 0.20 | - | yes | Open |
| 1396 | 62.43142792777646 | -0.696341 | -13.4716 | 2 | 19 | 15 | 0.75 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.366kcal/mol
Ligand efficiency (LE)
-0.5359kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.525
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.31
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
162.38kcal/mol
Minimised FF energy
131.44kcal/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.