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 (-1.897 kcal/mol/HA)
✓ Good fit quality (FQ -12.55)
✓ Strong H-bond network (16 bonds)
✗ High strain energy (12.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.759
kcal/mol
LE
-1.897
kcal/mol/HA
Fit Quality
-12.55
FQ (Leeson)
HAC
12
heavy atoms
MW
170
Da
LogP
-0.70
cLogP
Interaction summary
Collapsible panels
H-bonds 16
Hydrophobic 1
π–π 2
Clashes 11
Severe clashes 0
| Final rank | 2.9416362489288908 | Score | -22.759 |
|---|---|---|---|
| Inter norm | -1.85417 | Intra norm | -0.0424148 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 16 |
| Artifact reason | geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 15.9 | ||
| Residues | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:THR74;A:TYR49 | ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | A:ALA15; A:ARG116; A:ARG140; A:ARG144; A:ASN106; A:ASP13; A:CYS72; A:GLY73; A:GLY75; A:GLY77; A:HIS105; A:HIS14; A:HIS141; A:ILE76; A:LEU101; A:THR74; A:TYR49 | ||
| Current overlap | 15 | Native recall | 0.88 |
| Jaccard | 0.88 | RMSD | - |
| H-bond strict | 10 | Strict recall | 0.77 |
| H-bond same residue+role | 9 | Role recall | 0.82 |
| H-bond same residue | 9 | Residue recall | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 642 | 2.9416362489288908 | -1.85417 | -22.759 | 16 | 15 | 15 | 0.88 | 0.82 | - | no | Current |
| 628 | 2.950391743317212 | -1.857 | -22.7809 | 16 | 15 | 15 | 0.88 | 0.82 | - | no | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.759kcal/mol
Ligand efficiency (LE)
-1.8966kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.546
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
12HA
Physicochemical properties
Molecular weight
170.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.70
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-8.32kcal/mol
Minimised FF energy
-20.71kcal/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.