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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.652 kcal/mol/HA)
✓ Good fit quality (FQ -6.01)
✓ Good H-bonds (3 bonds)
✗ Moderate strain (6.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-16.953
kcal/mol
LE
-0.652
kcal/mol/HA
Fit Quality
-6.01
FQ (Leeson)
HAC
26
heavy atoms
MW
346
Da
LogP
4.31
cLogP
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 3
Severe clashes 0
| Final rank | 3.4771801704641736 | Score | -16.9534 |
|---|---|---|---|
| Inter norm | -0.684492 | Intra norm | 0.0324392 |
| Top1000 | no | Excluded | no |
| Contacts | 9 | H-bonds | 3 |
| Artifact reason | geometry warning; 15 clashes; 3 protein contact clashes | ||
| Residues | A:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397 | ||
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 | 7 | Native recall | 0.88 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.50 |
| H-bond same residue+role | 1 | Role recall | 1.00 |
| H-bond same residue | 1 | Residue recall | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1396 | 3.3314510592167608 | -0.757461 | -18.7766 | 3 | 9 | 6 | 0.75 | 1.00 | - | no | Open |
| 1398 | 3.3345868205163427 | -0.749694 | -19.6464 | 3 | 11 | 7 | 0.88 | 1.00 | - | no | Open |
| 1397 | 3.4771801704641736 | -0.684492 | -16.9534 | 3 | 9 | 7 | 0.88 | 1.00 | - | no | Current |
| 1395 | 6.403251967321083 | -0.606846 | -14.9259 | 4 | 9 | 7 | 0.88 | 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
-16.953kcal/mol
Ligand efficiency (LE)
-0.6521kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.008
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
346.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.31
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
6.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
83.17kcal/mol
Minimised FF energy
76.99kcal/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.