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 (-0.608 kcal/mol/HA)
✓ Good fit quality (FQ -6.31)
✗ Very high strain energy (21.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.700
kcal/mol
LE
-0.608
kcal/mol/HA
Fit Quality
-6.31
FQ (Leeson)
HAC
39
heavy atoms
MW
521
Da
LogP
4.28
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 21.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 6
Severe clashes 0
| Final rank | 5.169194552450649 | Score | -23.7002 |
|---|---|---|---|
| Inter norm | -0.715702 | Intra norm | 0.108006 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 21.6 | ||
| Residues | A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;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 | 16 | Native recall | 0.80 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1777 | 5.169194552450649 | -0.715702 | -23.7002 | 1 | 20 | 16 | 0.80 | 0.00 | - | no | Current |
| 1784 | 5.2097079922890845 | -0.53202 | -22.6347 | 0 | 19 | 16 | 0.80 | 0.00 | - | no | Open |
| 1788 | 5.723337121763977 | -0.671689 | -23.5428 | 0 | 18 | 15 | 0.75 | 0.00 | - | no | Open |
| 1787 | 5.769712246296676 | -0.642306 | -24.5597 | 0 | 19 | 14 | 0.70 | 0.00 | - | no | Open |
| 1778 | 7.5978288876961315 | -0.606984 | -22.5755 | 1 | 18 | 14 | 0.70 | 0.00 | - | no | Open |
| 1779 | 7.345991014148604 | -0.467985 | -17.2767 | 0 | 16 | 13 | 0.65 | 0.00 | - | yes | Open |
| 1786 | 55.97062520024412 | -0.561542 | -21.8687 | 0 | 18 | 15 | 0.75 | 0.00 | - | yes | Open |
| 1781 | 56.53936428107623 | -0.712953 | -26.2703 | 0 | 18 | 18 | 0.90 | 0.00 | - | yes | Open |
| 1780 | 57.86557057028184 | -0.69547 | -25.6843 | 0 | 16 | 14 | 0.70 | 0.00 | - | yes | Open |
| 1782 | 59.07680482476494 | -0.552271 | -19.5601 | 1 | 13 | 12 | 0.60 | 0.00 | - | yes | Open |
| 1785 | 59.92050657696929 | -0.51906 | -14.7903 | 0 | 20 | 17 | 0.85 | 0.00 | - | yes | Open |
| 1783 | 62.95884715880615 | -0.678638 | -24.688 | 0 | 20 | 17 | 0.85 | 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
-23.700kcal/mol
Ligand efficiency (LE)
-0.6077kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.307
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
520.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.28
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
134.90kcal/mol
Minimised FF energy
113.58kcal/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.