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 (-0.794 kcal/mol/HA)
✓ Good fit quality (FQ -7.49)
✗ High strain energy (17.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.222
kcal/mol
LE
-0.794
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
28
heavy atoms
MW
383
Da
LogP
1.58
cLogP
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 0
Clashes 7
Severe clashes 0
| Final rank | 4.045950897594268 | Score | -22.2216 |
|---|---|---|---|
| Inter norm | -0.783052 | Intra norm | -0.0105757 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 2 |
| Artifact reason | geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.1 | ||
| Residues | A:ALA209;A:ALA90;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88 | ||
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| Residues | 493 | 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:276; MET:221 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 0 |
| IFP residues | A:ALA90; A:ARG74; A:GLY85; A:LEU73; A:LYS89; A:MET70; A:PHE83; A:PRO212; A:PRO213; A:SER86; A:SER87; A:VAL88 | ||
| Current overlap | 8 | Native recall | 0.67 |
| Jaccard | 0.47 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1105 | 4.045950897594268 | -0.783052 | -22.2216 | 2 | 13 | 8 | 0.67 | - | - | no | Current |
| 1112 | 4.4231948336593385 | -0.80644 | -21.9726 | 3 | 13 | 7 | 0.58 | - | - | no | Open |
| 1109 | 4.514547774751334 | -0.815446 | -22.1873 | 2 | 14 | 8 | 0.67 | - | - | no | Open |
| 1110 | 5.582154267210046 | -0.60514 | -16.6984 | 3 | 14 | 10 | 0.83 | - | - | no | Open |
| 1107 | 6.499973677208344 | -0.735025 | -17.5315 | 3 | 15 | 7 | 0.58 | - | - | no | Open |
| 1106 | 6.605038748716769 | -0.657945 | -17.6296 | 3 | 15 | 10 | 0.83 | - | - | no | Open |
| 1111 | 55.50500858196524 | -0.721693 | -20.0503 | 2 | 12 | 7 | 0.58 | - | - | yes | Open |
| 1108 | 55.59052904584876 | -0.877158 | -22.5095 | 4 | 14 | 6 | 0.50 | - | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.222kcal/mol
Ligand efficiency (LE)
-0.7936kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.492
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
382.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.58
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
141.31kcal/mol
Minimised FF energy
123.76kcal/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.