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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.030 kcal/mol/HA)
✓ Good fit quality (FQ -8.94)
✓ Strong H-bond network (10 bonds)
✗ Moderate strain (9.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.653
kcal/mol
LE
-1.030
kcal/mol/HA
Fit Quality
-8.94
FQ (Leeson)
HAC
22
heavy atoms
MW
335
Da
LogP
3.13
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 23
π–π 1
Clashes 3
Severe clashes 1
| Final rank | 3.4374975848591176 | Score | -22.6531 |
|---|---|---|---|
| Inter norm | -1.19404 | Intra norm | 0.164351 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 10 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 12.5 | ||
| Residues | A:ALA32;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR83;A:TYR162;A:TYR178;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 | 16 | Native recall | 0.80 |
| Jaccard | 0.67 | RMSD | - |
| H-bond strict | 5 | Strict recall | 0.71 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 258 | 1.9231072611769422 | -1.64315 | -32.5986 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 327 | 2.301671752784981 | -1.17511 | -21.7344 | 9 | 18 | 14 | 0.70 | 0.80 | - | no | Open |
| 218 | 2.3062645060307396 | -1.24611 | -27.9192 | 10 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 257 | 2.4180250549174094 | -1.72565 | -35.5435 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 217 | 2.4674633460653235 | -1.24105 | -23.9131 | 10 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 259 | 2.589489975519082 | -1.75118 | -36.1308 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 219 | 3.5259849123113742 | -1.18961 | -26.6206 | 5 | 19 | 1 | 0.05 | 0.00 | - | no | Open |
| 326 | 3.4374975848591176 | -1.19404 | -22.6531 | 10 | 20 | 16 | 0.80 | 0.80 | - | yes | Current |
| 328 | 4.296230231162304 | -1.24509 | -27.1953 | 5 | 16 | 12 | 0.60 | 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
-22.653kcal/mol
Ligand efficiency (LE)
-1.0297kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.940
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
335.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.13
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
22.33kcal/mol
Minimised FF energy
12.92kcal/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.