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 (-1.361 kcal/mol/HA)
✓ Good fit quality (FQ -12.02)
✓ Strong H-bond network (11 bonds)
✗ High strain energy (12.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-31.314
kcal/mol
LE
-1.361
kcal/mol/HA
Fit Quality
-12.02
FQ (Leeson)
HAC
23
heavy atoms
MW
311
Da
LogP
1.70
cLogP
Interaction summary
Collapsible panels
H-bonds 11
Hydrophobic 14
π–π 0
Clashes 5
Severe clashes 0
| Final rank | 3.3500909879271155 | Score | -31.3137 |
|---|---|---|---|
| Inter norm | -1.26361 | Intra norm | -0.120386 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 11 |
| Artifact reason | geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.3 | ||
| Residues | C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:SER14;C:SER162;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 | 7 | Native recall | 0.26 |
| Jaccard | 0.20 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2494 | 2.5582396215047405 | -0.931924 | -19.4442 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2131 | 3.3500909879271155 | -1.26361 | -31.3137 | 11 | 15 | 7 | 0.26 | 0.20 | - | no | Current |
| 2127 | 3.450789308807371 | -1.37194 | -33.0595 | 10 | 16 | 7 | 0.26 | 0.20 | - | no | Open |
| 2129 | 3.79862132008788 | -1.10687 | -27.4074 | 10 | 15 | 7 | 0.26 | 0.20 | - | no | Open |
| 2133 | 4.263918140872896 | -1.30626 | -29.8803 | 10 | 16 | 7 | 0.26 | 0.20 | - | no | Open |
| 2489 | 4.317854091732456 | -1.22574 | -25.6178 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2622 | 4.801894368066783 | -0.755595 | -18.745 | 10 | 6 | 0 | 0.00 | 0.00 | - | no | Open |
| 2490 | 7.000237443658768 | -1.00542 | -25.4149 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2627 | 7.228723845451232 | -1.06665 | -24.7818 | 13 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2128 | 7.677396800391303 | -1.44534 | -28.4543 | 7 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 2628 | 7.749323051501671 | -0.751957 | -18.6197 | 9 | 5 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2492 | 7.760626518140129 | -0.949545 | -24.1796 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2626 | 7.964704120100794 | -0.696659 | -13.9958 | 9 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2623 | 8.219116212124502 | -1.08553 | -22.761 | 14 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2126 | 8.737107733756439 | -1.52382 | -26.7145 | 10 | 17 | 7 | 0.26 | 0.20 | - | yes | Open |
| 2132 | 8.741610438820343 | -1.46076 | -26.721 | 9 | 18 | 8 | 0.30 | 0.20 | - | yes | Open |
| 2493 | 9.153896896196803 | -1.02599 | -21.8038 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2625 | 9.272227844688931 | -1.11233 | -23.8024 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2130 | 9.768135939683326 | -1.40066 | -25.1442 | 8 | 16 | 7 | 0.26 | 0.20 | - | yes | Open |
| 2624 | 9.79400155185025 | -0.678171 | -17.2739 | 9 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2621 | 10.130550327031907 | -1.14839 | -23.4369 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2491 | 10.18841919495861 | -1.16694 | -23.0743 | 13 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2487 | 10.558774742673078 | -1.2773 | -27.7269 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2488 | 11.656258305698623 | -1.09487 | -25.8121 | 7 | 16 | 0 | 0.00 | 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
-31.314kcal/mol
Ligand efficiency (LE)
-1.3615kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.016
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
311.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.70
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
89.72kcal/mol
Minimised FF energy
77.23kcal/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.