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 (-0.748 kcal/mol/HA)
✓ Good fit quality (FQ -6.97)
✗ High strain energy (15.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.185
kcal/mol
LE
-0.748
kcal/mol/HA
Fit Quality
-6.97
FQ (Leeson)
HAC
27
heavy atoms
MW
382
Da
LogP
4.03
cLogP
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 18
π–π 0
Clashes 3
Severe clashes 0
| Final rank | 2.2314517834749723 | Score | -20.1851 |
|---|---|---|---|
| Inter norm | -0.72759 | Intra norm | -0.0200063 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 1 |
| Artifact reason | geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 14.8 | ||
| Residues | A:ALA209;A:ALA90;A:ASN208;A:ASN91;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;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 | 7 | Native recall | 0.58 |
| Jaccard | 0.35 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1552 | 2.2314517834749723 | -0.72759 | -20.1851 | 1 | 15 | 7 | 0.58 | - | - | no | Current |
| 1561 | 2.2706400610765347 | -0.755459 | -21.1223 | 2 | 11 | 6 | 0.50 | - | - | no | Open |
| 1550 | 2.6041262670774237 | -0.7254 | -20.2409 | 2 | 13 | 8 | 0.67 | - | - | no | Open |
| 1563 | 52.703432501874616 | -0.801934 | -21.6587 | 2 | 11 | 6 | 0.50 | - | - | no | Open |
| 1553 | 52.946930303698224 | -0.766517 | -21.4584 | 2 | 12 | 7 | 0.58 | - | - | no | Open |
| 1559 | 53.194394080244265 | -0.816058 | -22.4006 | 2 | 12 | 7 | 0.58 | - | - | no | Open |
| 1551 | 53.60524633670407 | -0.847689 | -23.5582 | 3 | 12 | 7 | 0.58 | - | - | no | Open |
| 1554 | 54.09757277343734 | -0.795584 | -20.8985 | 3 | 11 | 7 | 0.58 | - | - | no | Open |
| 1555 | 54.68799709594195 | -0.829556 | -22.6204 | 2 | 13 | 7 | 0.58 | - | - | no | Open |
| 1558 | 54.99234971783147 | -0.751746 | -19.6814 | 1 | 11 | 6 | 0.50 | - | - | no | Open |
| 1560 | 53.93046912823212 | -0.777814 | -20.8651 | 2 | 14 | 7 | 0.58 | - | - | yes | Open |
| 1562 | 54.26867329975677 | -0.697259 | -18.4947 | 2 | 11 | 9 | 0.75 | - | - | yes | Open |
| 1556 | 54.295694584778886 | -0.811744 | -21.8369 | 2 | 13 | 8 | 0.67 | - | - | yes | Open |
| 1548 | 54.32238023155886 | -0.855975 | -23.1027 | 3 | 12 | 8 | 0.67 | - | - | yes | Open |
| 1557 | 55.03081381684143 | -0.700252 | -18.599 | 2 | 11 | 8 | 0.67 | - | - | yes | Open |
| 1549 | 55.848667567373084 | -0.799375 | -21.048 | 3 | 11 | 7 | 0.58 | - | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.185kcal/mol
Ligand efficiency (LE)
-0.7476kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.975
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
382.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.03
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
92.10kcal/mol
Minimised FF energy
76.34kcal/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.