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 (-0.715 kcal/mol/HA)
✓ Good fit quality (FQ -6.97)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (21.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.168
kcal/mol
LE
-0.715
kcal/mol/HA
Fit Quality
-6.97
FQ (Leeson)
HAC
31
heavy atoms
MW
436
Da
LogP
2.17
cLogP
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 10
π–π 0
Clashes 11
Severe clashes 0
| Final rank | 6.844641044694828 | Score | -22.1683 |
|---|---|---|---|
| Inter norm | -0.849871 | Intra norm | 0.134766 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 35.7 | ||
| Residues | C:ARG222;C:ARG228;C:ARG287;C:ASP330;C:GLN165;C:GLY197;C:GLY286;C:ILE288;C:LEU227;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:PRO289 | ||
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| 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:330; 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 | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | C:ALA284; C:ALA365; C:ARG222; C:ARG228; C:ARG287; C:ASN223; C:ASN254; C:GLN165; C:GLU202; C:GLY195; C:GLY196; C:GLY197; C:GLY286; C:ILE199; C:ILE285; C:LEU227; C:LEU334; C:LYS60; C:MET333; C:NDP800; C:PHE198; C:PHE367; C:PRO167; C:SER200; C:TYR221; C:VAL194; C:VAL366 | ||
| Current overlap | 10 | Native recall | 0.37 |
| Jaccard | 0.31 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 389 | 6.844641044694828 | -0.849871 | -22.1683 | 4 | 15 | 10 | 0.37 | 0.20 | - | no | Current |
| 548 | 6.860702652573559 | -0.721115 | -19.3156 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 546 | 7.451672865964892 | -0.679513 | -19.1971 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 545 | 7.697254872680521 | -0.773685 | -19.6385 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 384 | 8.307810729159165 | -0.944152 | -27.1046 | 5 | 25 | 9 | 0.33 | 0.40 | - | yes | Open |
| 385 | 8.84059502101643 | -0.976761 | -18.7432 | 6 | 19 | 8 | 0.30 | 0.20 | - | yes | Open |
| 387 | 10.427332697658034 | -0.707243 | -16.1682 | 4 | 21 | 7 | 0.26 | 0.40 | - | yes | Open |
| 388 | 11.11711241169628 | -0.848853 | -19.9425 | 4 | 22 | 8 | 0.30 | 0.20 | - | yes | Open |
| 547 | 57.2221282719189 | -0.693345 | -19.1192 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 386 | 60.18815920273606 | -1.01458 | -30.0227 | 6 | 23 | 8 | 0.30 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.168kcal/mol
Ligand efficiency (LE)
-0.7151kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.967
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
435.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.17
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
90.86kcal/mol
Minimised FF energy
69.47kcal/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.