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 (-0.653 kcal/mol/HA)
✓ Good fit quality (FQ -6.48)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (34.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.558
kcal/mol
LE
-0.653
kcal/mol/HA
Fit Quality
-6.48
FQ (Leeson)
HAC
33
heavy atoms
MW
488
Da
LogP
2.60
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 34.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 1
Clashes 4
Severe clashes 0
| Final rank | 4.466130918170257 | Score | -21.5578 |
|---|---|---|---|
| Inter norm | -0.660983 | Intra norm | 0.00771743 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 3 |
| Artifact reason | geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 24.6 | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;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 | 0.76 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 920 | 3.3921129235118075 | -0.786608 | -26.4032 | 1 | 20 | 17 | 0.85 | 0.00 | - | no | Open |
| 918 | 4.466130918170257 | -0.660983 | -21.5578 | 3 | 17 | 16 | 0.80 | 0.00 | - | no | Current |
| 919 | 4.541927057328645 | -0.675289 | -20.0398 | 1 | 16 | 15 | 0.75 | 0.00 | - | no | Open |
| 927 | 4.547122791432823 | -0.738015 | -24.3128 | 1 | 19 | 15 | 0.75 | 0.20 | - | no | Open |
| 926 | 5.185744875827882 | -0.731541 | -22.5494 | 0 | 16 | 14 | 0.70 | 0.00 | - | no | Open |
| 928 | 7.142468069579767 | -0.784515 | -25.1419 | 0 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 917 | 55.56391377030038 | -0.691484 | -21.8284 | 3 | 18 | 17 | 0.85 | 0.00 | - | yes | Open |
| 921 | 55.591960163616854 | -0.710313 | -23.0601 | 1 | 18 | 15 | 0.75 | 0.00 | - | yes | Open |
| 922 | 56.104198095562424 | -0.688399 | -20.6625 | 1 | 16 | 13 | 0.65 | 0.20 | - | yes | Open |
| 923 | 56.815553152437204 | -0.834181 | -26.8943 | 2 | 20 | 16 | 0.80 | 0.00 | - | yes | Open |
| 924 | 57.029934614322144 | -0.84904 | -27.5482 | 2 | 19 | 14 | 0.70 | 0.00 | - | yes | Open |
| 925 | 57.63083632292539 | -0.673078 | -22.4813 | 0 | 18 | 15 | 0.75 | 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
-21.558kcal/mol
Ligand efficiency (LE)
-0.6533kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.482
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
488.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.60
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
171.07kcal/mol
Minimised FF energy
136.46kcal/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.