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 (-1.222 kcal/mol/HA)
✓ Good fit quality (FQ -11.11)
✓ Good H-bonds (5 bonds)
✗ High strain energy (10.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-30.561
kcal/mol
LE
-1.222
kcal/mol/HA
Fit Quality
-11.11
FQ (Leeson)
HAC
25
heavy atoms
MW
352
Da
LogP
2.97
cLogP
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 15
π–π 1
Clashes 12
Severe clashes 0
| Final rank | 5.046651469343701 | Score | -30.5605 |
|---|---|---|---|
| Inter norm | -1.27119 | Intra norm | 0.0441311 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 5 |
| Artifact reason | geometry warning; 12 clashes; 12 protein contact clashes | ||
| Residues | C:ALA365;C:CYS57;C:GLU436;C:GLY56;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:PRO435;C:SER364;C:THR335;C:THR51 | ||
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 | 6 | Native recall | 0.22 |
| Jaccard | 0.17 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.08 |
| 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1895 | 5.046651469343701 | -1.27119 | -30.5605 | 5 | 15 | 6 | 0.22 | 0.20 | - | no | Current |
| 1771 | 5.408155498072421 | -0.851318 | -18.8784 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1770 | 5.2377549899797815 | -0.961165 | -24.027 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1896 | 9.605669122289578 | -1.20937 | -19.9274 | 10 | 17 | 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
-30.561kcal/mol
Ligand efficiency (LE)
-1.2224kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.113
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
352.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.97
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
10.28kcal/mol
Minimised FF energy
-0.28kcal/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.