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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.919 kcal/mol/HA)
✓ Good fit quality (FQ -8.77)
✓ Strong H-bond network (6 bonds)
✗ Moderate strain (8.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-26.646
kcal/mol
LE
-0.919
kcal/mol/HA
Fit Quality
-8.77
FQ (Leeson)
HAC
29
heavy atoms
MW
406
Da
LogP
4.77
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
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 2.7579956849187175 | Score | -26.6463 |
|---|---|---|---|
| Inter norm | -0.878597 | Intra norm | -0.0402416 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | geometry warning; 6 clashes; 7 protein contact clashes | ||
| Residues | A:ALA32;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;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 | 15 | Native recall | 0.75 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.43 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3152 | 2.7579956849187175 | -0.878597 | -26.6463 | 6 | 17 | 15 | 0.75 | 0.60 | - | no | Current |
| 2674 | 4.4516764824536175 | -0.798642 | -22.469 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2214 | 5.139814124543248 | -0.922463 | -27.9165 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3153 | 5.624806773008751 | -0.904941 | -28.8219 | 5 | 16 | 15 | 0.75 | 0.60 | - | yes | Open |
| 2672 | 5.874045561805357 | -0.659252 | -20.3391 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3154 | 6.257420675520935 | -0.766625 | -23.3372 | 3 | 16 | 14 | 0.70 | 0.20 | - | yes | Open |
| 2213 | 6.641947121768947 | -0.98327 | -28.2933 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2215 | 6.688919328324171 | -0.958953 | -27.2615 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2676 | 7.649519352897946 | -0.607324 | -18.9177 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3155 | 8.143062988875135 | -0.795634 | -24.7112 | 2 | 9 | 7 | 0.35 | 0.20 | - | yes | Open |
| 2675 | 8.582234440119034 | -0.655823 | -23.0224 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2673 | 8.733873976281536 | -0.819674 | -22.8534 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2212 | 9.337208204140472 | -1.13725 | -30.9663 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2677 | 10.237349671390962 | -0.685877 | -20.7905 | 6 | 13 | 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
-26.646kcal/mol
Ligand efficiency (LE)
-0.9188kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.771
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
405.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.77
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
8.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
57.59kcal/mol
Minimised FF energy
48.73kcal/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.