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 (-0.936 kcal/mol/HA)
✓ Good fit quality (FQ -8.12)
✓ Good H-bonds (5 bonds)
✗ High strain energy (12.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.587
kcal/mol
LE
-0.936
kcal/mol/HA
Fit Quality
-8.12
FQ (Leeson)
HAC
22
heavy atoms
MW
335
Da
LogP
3.13
cLogP
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 22
π–π 1
Clashes 6
Severe clashes 0
| Final rank | 3.19557148386589 | Score | -20.5867 |
|---|---|---|---|
| Inter norm | -1.10131 | Intra norm | 0.15597 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 5 |
| Artifact reason | geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.6 | ||
| Residues | B:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLN68;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88 | ||
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | 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:204 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 0 |
| IFP residues | B:ALA209; B:ARG74; B:ASN208; B:GLY214; B:GLY215; B:GLY85; B:LEU73; B:LYS211; B:MET70; B:PHE83; B:PRO212; B:PRO213; B:VAL88 | ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.40 | RMSD | - |
| H-bond strict | 0 | Strict recall | - |
| H-bond same residue+role | 0 | Role recall | - |
| H-bond same residue | 0 | Residue recall | - |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 233 | 1.134835294958671 | -1.73014 | -35.9228 | 6 | 16 | 0 | 0.00 | - | - | no | Open |
| 231 | 2.7059373996020852 | -1.72716 | -34.6408 | 7 | 15 | 0 | 0.00 | - | - | no | Open |
| 199 | 2.9515439950642746 | -1.03619 | -21.9615 | 5 | 15 | 0 | 0.00 | - | - | no | Open |
| 209 | 3.19557148386589 | -1.10131 | -20.5867 | 5 | 15 | 8 | 0.62 | - | - | no | Current |
| 208 | 3.8878643442534306 | -1.07189 | -21.8742 | 4 | 14 | 8 | 0.62 | - | - | no | Open |
| 232 | 3.413711237250398 | -1.70354 | -35.268 | 4 | 17 | 0 | 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
-20.587kcal/mol
Ligand efficiency (LE)
-0.9358kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.124
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
335.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.13
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
22.73kcal/mol
Minimised FF energy
10.43kcal/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.