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 (-0.884 kcal/mol/HA)
✓ Good fit quality (FQ -8.04)
✓ Strong H-bond network (9 bonds)
✗ Very high strain energy (29.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.099
kcal/mol
LE
-0.884
kcal/mol/HA
Fit Quality
-8.04
FQ (Leeson)
HAC
25
heavy atoms
MW
360
Da
LogP
3.08
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 29.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 24
π–π 1
Clashes 11
Severe clashes 0
| Final rank | 6.226668573901347 | Score | -22.099 |
|---|---|---|---|
| Inter norm | -1.09769 | Intra norm | 0.213733 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 9 |
| Artifact reason | geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 31.1 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU179;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:SER86;A:THR180;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL49 | ||
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 | 12 | Native recall | 0.60 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.29 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 154 | 3.2647270944415454 | -1.43855 | -37.0939 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 163 | 3.923634335542542 | -1.41004 | -36.7713 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 152 | 4.032774323432423 | -1.41401 | -35.9656 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 153 | 4.05295365258212 | -1.40115 | -31.8632 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 159 | 4.460793495034131 | -0.987262 | -24.4949 | 10 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 165 | 4.943555891383486 | -1.45605 | -36.1942 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 214 | 5.026717940305855 | -1.15696 | -29.4478 | 11 | 18 | 12 | 0.60 | 0.60 | - | no | Open |
| 215 | 6.226668573901347 | -1.09769 | -22.099 | 9 | 18 | 12 | 0.60 | 0.40 | - | no | Current |
| 216 | 5.705849276982087 | -1.05077 | -24.8626 | 6 | 16 | 15 | 0.75 | 0.60 | - | yes | Open |
| 164 | 8.94217550270557 | -1.2401 | -25.9475 | 4 | 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
-22.099kcal/mol
Ligand efficiency (LE)
-0.8840kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.036
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
359.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.08
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
45.93kcal/mol
Minimised FF energy
16.65kcal/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.