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 (-0.429 kcal/mol/HA)
✓ Good fit quality (FQ -4.30)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (30.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-14.599
kcal/mol
LE
-0.429
kcal/mol/HA
Fit Quality
-4.30
FQ (Leeson)
HAC
34
heavy atoms
MW
461
Da
LogP
1.79
cLogP
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 9
π–π 1
Clashes 4
Severe clashes 0
| Final rank | 53.701255935605595 | Score | -14.5991 |
|---|---|---|---|
| Inter norm | -0.455485 | Intra norm | 0.026099 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | geometry warning; 13 clashes; 4 protein contact clashes | ||
| Residues | A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;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 | 6 | Native recall | 0.75 |
| Jaccard | 0.40 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.50 |
| H-bond same residue+role | 1 | Role recall | 1.00 |
| H-bond same residue | 1 | Residue recall | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1184 | 3.6790895405749158 | -0.404593 | -13.2469 | 3 | 11 | 5 | 0.62 | 1.00 | - | no | Open |
| 1182 | 3.8450624526972663 | -0.480145 | -15.1588 | 3 | 11 | 5 | 0.62 | 1.00 | - | no | Open |
| 1181 | 3.934429235491084 | -0.519206 | -15.8686 | 3 | 12 | 6 | 0.75 | 1.00 | - | no | Open |
| 1176 | 4.074314858025007 | -0.417412 | -12.4101 | 2 | 8 | 5 | 0.62 | 1.00 | - | no | Open |
| 1172 | 4.555337198920386 | -0.474056 | -14.5695 | 3 | 13 | 8 | 1.00 | 1.00 | - | no | Open |
| 1170 | 5.062159442452728 | -0.517066 | -12.157 | 2 | 12 | 7 | 0.88 | 0.00 | - | no | Open |
| 1183 | 53.14433582047972 | -0.423363 | -13.1718 | 3 | 12 | 6 | 0.75 | 1.00 | - | no | Open |
| 1178 | 53.28995445794268 | -0.457012 | -13.6934 | 4 | 12 | 6 | 0.75 | 1.00 | - | no | Open |
| 1169 | 53.42773115001939 | -0.434853 | -11.1311 | 3 | 11 | 5 | 0.62 | 1.00 | - | no | Open |
| 1177 | 53.701255935605595 | -0.455485 | -14.5991 | 3 | 13 | 6 | 0.75 | 1.00 | - | no | Current |
| 1173 | 53.91230511494845 | -0.440847 | -11.975 | 4 | 10 | 4 | 0.50 | 1.00 | - | no | Open |
| 1171 | 54.41013456055068 | -0.502946 | -15.6489 | 2 | 12 | 7 | 0.88 | 1.00 | - | no | Open |
| 1175 | 54.80358110812957 | -0.467986 | -14.9226 | 2 | 12 | 7 | 0.88 | 1.00 | - | no | Open |
| 1174 | 55.08541691191576 | -0.466314 | -13.5165 | 2 | 11 | 7 | 0.88 | 0.00 | - | no | Open |
| 1180 | 55.402555293754595 | -0.512896 | -14.1834 | 2 | 11 | 7 | 0.88 | 0.00 | - | no | Open |
| 1179 | 55.17346273344424 | -0.437713 | -8.96343 | 4 | 11 | 4 | 0.50 | 1.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-14.599kcal/mol
Ligand efficiency (LE)
-0.4294kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.296
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
460.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.79
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
231.31kcal/mol
Minimised FF energy
201.01kcal/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.