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 (-0.571 kcal/mol/HA)
✓ Good fit quality (FQ -5.71)
✗ Very high strain energy (29.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.420
kcal/mol
LE
-0.571
kcal/mol/HA
Fit Quality
-5.71
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
1.53
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 1
| Final rank | 56.489115370623836 | Score | -19.4202 |
|---|---|---|---|
| Inter norm | -0.547773 | Intra norm | -0.0234088 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash | ||
| Residues | A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;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 | 12 | Native recall | 0.60 |
| Jaccard | 0.50 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1745 | 3.7914460002620407 | -0.778667 | -22.3707 | 0 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1750 | 4.351512135292163 | -0.689629 | -18.7691 | 0 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1746 | 4.582214735113972 | -0.612043 | -18.8392 | 1 | 19 | 14 | 0.70 | 0.00 | - | no | Open |
| 1754 | 4.766214003844586 | -0.674431 | -19.1842 | 1 | 16 | 12 | 0.60 | 0.00 | - | no | Open |
| 1749 | 4.79287162563925 | -0.850919 | -24.6908 | 0 | 21 | 16 | 0.80 | 0.00 | - | no | Open |
| 1759 | 4.858949350077081 | -0.727118 | -19.3975 | 0 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1757 | 5.263583666077167 | -0.835971 | -25.5398 | 1 | 20 | 16 | 0.80 | 0.20 | - | no | Open |
| 1753 | 53.64941129788817 | -0.645771 | -20.9132 | 1 | 19 | 14 | 0.70 | 0.00 | - | no | Open |
| 1756 | 53.657132304114015 | -0.693967 | -21.2733 | 1 | 18 | 16 | 0.80 | 0.00 | - | no | Open |
| 1752 | 54.98780972640418 | -0.645755 | -18.8003 | 0 | 19 | 14 | 0.70 | 0.00 | - | no | Open |
| 1758 | 6.0972544973456655 | -0.635966 | -21.1207 | 0 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1747 | 8.022791107544299 | -0.740398 | -17.0887 | 0 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1755 | 55.11550476888458 | -0.556104 | -17.2425 | 1 | 15 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1751 | 55.37159724378034 | -0.603466 | -18.4273 | 1 | 19 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1748 | 56.489115370623836 | -0.547773 | -19.4202 | 1 | 16 | 12 | 0.60 | 0.00 | - | yes | Current |
| 1760 | 57.716477213254954 | -0.624189 | -17.3095 | 0 | 16 | 14 | 0.70 | 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
-19.420kcal/mol
Ligand efficiency (LE)
-0.5712kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.715
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.53
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
218.75kcal/mol
Minimised FF energy
189.07kcal/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.