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.
✓ Excellent LE (-0.427 kcal/mol/HA)
✓ Good fit quality (FQ -4.23)
✗ Very high strain energy (27.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-14.077
kcal/mol
LE
-0.427
kcal/mol/HA
Fit Quality
-4.23
FQ (Leeson)
HAC
33
heavy atoms
MW
447
Da
LogP
1.40
cLogP
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 16
π–π 1
Clashes 5
Severe clashes 0
| Final rank | 53.79835748410926 | Score | -14.0772 |
|---|---|---|---|
| Inter norm | -0.44713 | Intra norm | 0.0205466 |
| Top1000 | no | Excluded | no |
| Contacts | 10 | H-bonds | 2 |
| Artifact reason | geometry warning; 12 clashes; 5 protein contact clashes | ||
| Residues | A:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER464;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 | 7 | Native recall | 0.88 |
| Jaccard | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1185 | 3.218718001403164 | -0.438748 | -12.0836 | 3 | 11 | 5 | 0.62 | 1.00 | - | no | Open |
| 1194 | 3.311023962496338 | -0.542937 | -14.613 | 4 | 13 | 7 | 0.88 | 1.00 | - | no | Open |
| 1196 | 3.3458521595805992 | -0.457294 | -12.9177 | 2 | 9 | 7 | 0.88 | 0.00 | - | no | Open |
| 1186 | 3.654785467957428 | -0.548217 | -16.2995 | 3 | 13 | 7 | 0.88 | 1.00 | - | no | Open |
| 1199 | 4.314934661400124 | -0.512084 | -12.4789 | 3 | 11 | 7 | 0.88 | 1.00 | - | no | Open |
| 1189 | 4.666449288760196 | -0.447328 | -13.2361 | 2 | 11 | 6 | 0.75 | 1.00 | - | no | Open |
| 1193 | 53.205469042306454 | -0.480592 | -9.55289 | 3 | 12 | 6 | 0.75 | 1.00 | - | no | Open |
| 1197 | 53.27280869115642 | -0.497584 | -13.8393 | 2 | 12 | 7 | 0.88 | 0.00 | - | no | Open |
| 1200 | 53.426897307710774 | -0.436809 | -10.9747 | 3 | 13 | 6 | 0.75 | 1.00 | - | no | Open |
| 1192 | 53.64971069060668 | -0.413963 | -12.241 | 2 | 13 | 8 | 1.00 | 0.00 | - | no | Open |
| 1198 | 53.775909854403665 | -0.539379 | -15.9604 | 2 | 10 | 7 | 0.88 | 0.00 | - | no | Open |
| 1195 | 53.79835748410926 | -0.44713 | -14.0772 | 2 | 10 | 7 | 0.88 | 0.00 | - | no | Current |
| 1188 | 54.66362997207979 | -0.476214 | -15.243 | 2 | 13 | 7 | 0.88 | 1.00 | - | no | Open |
| 1191 | 54.10908608581006 | -0.475324 | -14.6419 | 2 | 11 | 7 | 0.88 | 0.00 | - | yes | Open |
| 1190 | 54.308276283244666 | -0.503734 | -15.1619 | 2 | 13 | 7 | 0.88 | 1.00 | - | yes | Open |
| 1187 | 54.796057955280816 | -0.525311 | -16.6765 | 3 | 10 | 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
-14.077kcal/mol
Ligand efficiency (LE)
-0.4266kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.232
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
446.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.40
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
231.14kcal/mol
Minimised FF energy
204.10kcal/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.