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 (-0.706 kcal/mol/HA)
✓ Good fit quality (FQ -7.12)
✗ Very high strain energy (29.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.717
kcal/mol
LE
-0.706
kcal/mol/HA
Fit Quality
-7.12
FQ (Leeson)
HAC
35
heavy atoms
MW
474
Da
LogP
3.30
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 10
Severe clashes 1
| Final rank | 56.658453222104086 | Score | -24.7173 |
|---|---|---|---|
| Inter norm | -0.695113 | Intra norm | -0.0110964 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR54 | ||
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 | 0.55 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1720 | 4.535339811967942 | -0.635769 | -20.3073 | 0 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1714 | 4.572797254878703 | -0.633324 | -17.9997 | 0 | 17 | 17 | 0.85 | 0.00 | - | no | Open |
| 1712 | 4.771130659220231 | -0.75472 | -22.0738 | 1 | 17 | 13 | 0.65 | 0.00 | - | no | Open |
| 1713 | 4.851097733300788 | -0.666049 | -22.9175 | 0 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1705 | 5.044440997517616 | -0.642658 | -21.94 | 0 | 19 | 15 | 0.75 | 0.00 | - | no | Open |
| 1711 | 5.623884659738566 | -0.613965 | -18.2183 | 0 | 21 | 16 | 0.80 | 0.00 | - | no | Open |
| 1715 | 53.828405534668164 | -0.618802 | -19.7275 | 1 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1717 | 54.152838568673786 | -0.651659 | -16.8162 | 1 | 16 | 13 | 0.65 | 0.00 | - | no | Open |
| 1709 | 55.15234308877652 | -0.679878 | -22.245 | 1 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1706 | 55.54239512387421 | -0.611104 | -17.3594 | 1 | 19 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1708 | 55.67286637478479 | -0.689306 | -22.4434 | 0 | 16 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1718 | 56.61673764836314 | -0.659894 | -20.372 | 0 | 18 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1719 | 56.658453222104086 | -0.695113 | -24.7173 | 1 | 14 | 12 | 0.60 | 0.00 | - | yes | Current |
| 1716 | 56.674706386608094 | -0.731068 | -20.5899 | 0 | 17 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1710 | 57.06885983104804 | -0.612114 | -19.1342 | 0 | 15 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1707 | 60.47644281497014 | -0.613241 | -14.823 | 1 | 12 | 10 | 0.50 | 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
-24.717kcal/mol
Ligand efficiency (LE)
-0.7062kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.123
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
473.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.30
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
153.01kcal/mol
Minimised FF energy
123.73kcal/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.