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 (-0.478 kcal/mol/HA)
✓ Good fit quality (FQ -5.08)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (35.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.556
kcal/mol
LE
-0.478
kcal/mol/HA
Fit Quality
-5.08
FQ (Leeson)
HAC
43
heavy atoms
MW
580
Da
LogP
5.20
cLogP
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 21
π–π 2
Clashes 3
Severe clashes 0
| Final rank | 5.317353963996452 | Score | -20.5557 |
|---|---|---|---|
| Inter norm | -0.487617 | Intra norm | 0.00957824 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 3 |
| Artifact reason | geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 34.6 | ||
| Residues | A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463 | ||
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 2 |
| IFP residues | A:ASN402; A:GLU467; A:LEU399; A:PHE396; A:PRO398; A:SER394; A:SER470; A:THR397 | ||
| Current overlap | 8 | Native recall | 1.00 |
| Jaccard | 0.57 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1291 | 5.317353963996452 | -0.487617 | -20.5557 | 3 | 14 | 8 | 1.00 | 0.00 | - | no | Current |
| 1290 | 6.854823735699815 | -0.340061 | -14.3389 | 1 | 11 | 8 | 1.00 | 0.00 | - | no | Open |
| 1289 | 8.291950524649575 | -0.33272 | -15.0187 | 0 | 12 | 7 | 0.88 | 0.00 | - | yes | Open |
| 1292 | 58.02144262378672 | -0.369256 | -13.8098 | 3 | 12 | 8 | 1.00 | 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
-20.556kcal/mol
Ligand efficiency (LE)
-0.4780kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.080
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
43HA
Physicochemical properties
Molecular weight
579.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.20
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
138.63kcal/mol
Minimised FF energy
103.11kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. It will be calculated automatically
the next time this pose is loaded if a receptor PDB path is stored.