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 (-0.550 kcal/mol/HA)
✓ Good fit quality (FQ -5.50)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (53.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.697
kcal/mol
LE
-0.550
kcal/mol/HA
Fit Quality
-5.50
FQ (Leeson)
HAC
34
heavy atoms
MW
457
Da
LogP
1.89
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 53.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 0
| Final rank | 6.09115281948433 | Score | -18.697 |
|---|---|---|---|
| Inter norm | -0.711301 | Intra norm | 0.161389 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 57.2 | ||
| Residues | A:ARG48;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:SER86;A:THR83;A:TRP47;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 | 10 | Native recall | 0.50 |
| Jaccard | 0.43 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.29 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1980 | 5.414416379654913 | -0.613021 | -19.681 | 0 | 19 | 18 | 0.90 | 0.00 | - | no | Open |
| 1982 | 5.706473695833902 | -0.613664 | -18.4365 | 0 | 17 | 16 | 0.80 | 0.00 | - | no | Open |
| 1977 | 6.09115281948433 | -0.711301 | -18.697 | 3 | 13 | 10 | 0.50 | 0.20 | - | no | Current |
| 1978 | 53.868599276541644 | -0.598657 | -19.78 | 0 | 13 | 9 | 0.45 | 0.00 | - | no | Open |
| 1976 | 54.671444650390356 | -0.658252 | -19.737 | 2 | 17 | 16 | 0.80 | 0.20 | - | yes | Open |
| 1979 | 55.305866977702074 | -0.778482 | -23.4182 | 3 | 16 | 15 | 0.75 | 0.20 | - | yes | Open |
| 1981 | 56.23493335525795 | -0.739646 | -25.9153 | 2 | 18 | 14 | 0.70 | 0.20 | - | yes | Open |
| 1983 | 59.14694836303971 | -0.655645 | -22.0583 | 2 | 14 | 10 | 0.50 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.697kcal/mol
Ligand efficiency (LE)
-0.5499kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.502
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
456.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.89
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
53.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
182.08kcal/mol
Minimised FF energy
128.20kcal/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.