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 (-0.876 kcal/mol/HA)
✓ Good fit quality (FQ -8.17)
✓ Strong H-bond network (12 bonds)
✗ Very high strain energy (22.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.657
kcal/mol
LE
-0.876
kcal/mol/HA
Fit Quality
-8.17
FQ (Leeson)
HAC
27
heavy atoms
MW
364
Da
LogP
-0.59
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 22.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 12
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 2
| Final rank | 57.70322039904277 | Score | -23.6566 |
|---|---|---|---|
| Inter norm | -0.974358 | Intra norm | 0.0981882 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 12 |
| Artifact reason | excluded; geometry warning; 14 clashes; 2 protein clashes | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER86;A:THR180;A:THR83;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;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 | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3252 | 3.8061929503377883 | -0.65176 | -19.142 | 2 | 12 | 12 | 0.60 | 0.20 | - | no | Open |
| 3254 | 4.50788261846154 | -0.759992 | -19.9978 | 0 | 17 | 17 | 0.85 | 0.00 | - | no | Open |
| 3777 | 4.8099214798981285 | -0.848553 | -22.4995 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3775 | 5.168776309219371 | -0.717683 | -19.8293 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3776 | 5.262051627019622 | -0.90309 | -24.9474 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3253 | 5.918999419125843 | -0.831731 | -22.0363 | 1 | 15 | 14 | 0.70 | 0.00 | - | yes | Open |
| 3774 | 55.61393378817046 | -0.839491 | -22.229 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3251 | 57.70322039904277 | -0.974358 | -23.6566 | 12 | 18 | 14 | 0.70 | 0.80 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.657kcal/mol
Ligand efficiency (LE)
-0.8762kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.174
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
364.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.59
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
48.98kcal/mol
Minimised FF energy
26.91kcal/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.