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.
✓ Good LE (-0.348 kcal/mol/HA)
✓ Good fit quality (FQ -3.59)
✗ Very high strain energy (27.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-13.239
kcal/mol
LE
-0.348
kcal/mol/HA
Fit Quality
-3.59
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
0.25
cLogP
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 14
π–π 1
Clashes 2
Severe clashes 0
| Final rank | 5.3091933013882855 | Score | -13.2389 |
|---|---|---|---|
| Inter norm | -0.367715 | Intra norm | 0.019322 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 1 |
| Artifact reason | geometry warning; 19 clashes; 2 protein contact clashes; high strain Δ 29.5 | ||
| Residues | A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;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 | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1149 | 4.380420581289307 | -0.344785 | -15.2196 | 4 | 12 | 6 | 0.75 | 1.00 | - | no | Open |
| 1148 | 4.628547783355802 | -0.457194 | -17.8303 | 2 | 12 | 6 | 0.75 | 1.00 | - | no | Open |
| 1151 | 4.963165621690814 | -0.419739 | -17.5342 | 2 | 10 | 7 | 0.88 | 0.00 | - | no | Open |
| 1141 | 5.3091933013882855 | -0.367715 | -13.2389 | 1 | 11 | 8 | 1.00 | 0.00 | - | no | Current |
| 1143 | 5.745868794151157 | -0.34062 | -11.9155 | 2 | 9 | 6 | 0.75 | 0.00 | - | no | Open |
| 1140 | 6.894579229847878 | -0.576318 | -13.427 | 2 | 14 | 8 | 1.00 | 0.00 | - | no | Open |
| 1145 | 54.44659666127433 | -0.406132 | -15.2873 | 2 | 11 | 7 | 0.88 | 0.00 | - | no | Open |
| 1139 | 54.76151659624603 | -0.36092 | -12.7766 | 1 | 11 | 7 | 0.88 | 0.00 | - | no | Open |
| 1147 | 54.78362369806652 | -0.501957 | -17.1291 | 3 | 11 | 7 | 0.88 | 0.00 | - | no | Open |
| 1144 | 55.351306427199106 | -0.359925 | -12.987 | 3 | 11 | 6 | 0.75 | 1.00 | - | no | Open |
| 1152 | 55.972734844709 | -0.39102 | -15.6819 | 3 | 13 | 8 | 1.00 | 0.00 | - | yes | Open |
| 1137 | 56.368601764642726 | -0.349599 | -13.3296 | 2 | 12 | 5 | 0.62 | 0.00 | - | yes | Open |
| 1138 | 56.53987961460191 | -0.375221 | -14.4577 | 2 | 13 | 7 | 0.88 | 0.00 | - | yes | Open |
| 1146 | 56.622673781036085 | -0.453095 | -15.7328 | 3 | 10 | 7 | 0.88 | 0.00 | - | yes | Open |
| 1150 | 57.389138968832604 | -0.429198 | -15.6252 | 3 | 13 | 8 | 1.00 | 0.00 | - | yes | Open |
| 1142 | 58.15632422365852 | -0.429976 | -14.7744 | 2 | 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
-13.239kcal/mol
Ligand efficiency (LE)
-0.3484kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.592
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.25
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
273.17kcal/mol
Minimised FF energy
246.10kcal/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.