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 (-0.627 kcal/mol/HA)
✓ Good fit quality (FQ -6.32)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (22.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.941
kcal/mol
LE
-0.627
kcal/mol/HA
Fit Quality
-6.32
FQ (Leeson)
HAC
35
heavy atoms
MW
472
Da
LogP
4.29
cLogP
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 3
Clashes 7
Severe clashes 0
| Final rank | 4.916841023503335 | Score | -21.9414 |
|---|---|---|---|
| Inter norm | -0.613323 | Intra norm | -0.0135737 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 7 |
| Artifact reason | geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 23.1 | ||
| Residues | A:ASP116;A:GLU18;A:GLY112;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110 | ||
Protein summary
493 residues
| Protein target | T18 | Atoms | 7550 |
|---|---|---|---|
| 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 | 13 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 0 |
| IFP residues | A:ASP116; A:GLU18; A:GLY112; A:ILE106; A:LEU17; A:MET113; A:SER109; A:THR117; A:THR335; A:TRP21; A:TYR110; A:VAL53; A:VAL58 | ||
| Current overlap | 10 | Native recall | 0.77 |
| Jaccard | 0.67 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1299 | 4.67666138086561 | -0.800498 | -22.8564 | 4 | 13 | 0 | 0.00 | - | - | no | Open |
| 1383 | 4.8634702985950184 | -0.710536 | -19.5805 | 7 | 19 | 0 | 0.00 | - | - | no | Open |
| 1385 | 4.897123544374696 | -0.711011 | -19.3654 | 7 | 18 | 0 | 0.00 | - | - | no | Open |
| 1837 | 4.916841023503335 | -0.613323 | -21.9414 | 7 | 12 | 10 | 0.77 | - | - | no | Current |
| 1873 | 6.014167817838366 | -0.437553 | -13.5507 | 4 | 10 | 0 | 0.00 | - | - | no | Open |
| 1836 | 6.45394666125905 | -0.550271 | -16.7366 | 4 | 11 | 6 | 0.46 | - | - | yes | Open |
| 1835 | 6.787346339305998 | -0.500954 | -13.4974 | 4 | 8 | 8 | 0.62 | - | - | yes | Open |
| 1872 | 7.142668701095011 | -0.429101 | -13.6955 | 5 | 11 | 0 | 0.00 | - | - | yes | Open |
| 1833 | 7.1564826313641445 | -0.521505 | -14.4645 | 5 | 11 | 8 | 0.62 | - | - | yes | Open |
| 1838 | 7.2365799038806955 | -0.497374 | -18.02 | 6 | 10 | 8 | 0.62 | - | - | yes | Open |
| 1871 | 7.261612866237191 | -0.437793 | -10.8721 | 5 | 10 | 0 | 0.00 | - | - | yes | Open |
| 1870 | 7.361473628938555 | -0.570175 | -19.8317 | 8 | 14 | 0 | 0.00 | - | - | yes | Open |
| 1302 | 7.509224060007598 | -0.955819 | -24.3858 | 6 | 17 | 0 | 0.00 | - | - | yes | Open |
| 1834 | 7.732410263948414 | -0.471613 | -14.2802 | 4 | 12 | 7 | 0.54 | - | - | yes | Open |
| 1304 | 7.997267095980302 | -0.883007 | -24.3786 | 6 | 18 | 0 | 0.00 | - | - | yes | Open |
| 1387 | 8.06576320543421 | -0.61579 | -18.9134 | 9 | 18 | 0 | 0.00 | - | - | yes | Open |
| 1298 | 8.29306536925217 | -0.864988 | -20.0465 | 5 | 17 | 0 | 0.00 | - | - | yes | Open |
| 1388 | 8.350302464770216 | -0.680049 | -24.7454 | 11 | 17 | 0 | 0.00 | - | - | yes | Open |
| 1874 | 8.37315139556177 | -0.478477 | -15.0134 | 7 | 8 | 0 | 0.00 | - | - | yes | Open |
| 1297 | 8.4343591372871 | -0.746478 | -22.8458 | 5 | 14 | 0 | 0.00 | - | - | yes | Open |
| 1869 | 8.833036889510451 | -0.531912 | -15.9374 | 7 | 13 | 0 | 0.00 | - | - | yes | Open |
| 1384 | 10.987916074415484 | -0.719643 | -25.915 | 9 | 17 | 0 | 0.00 | - | - | yes | Open |
| 1386 | 11.344449559314778 | -0.705221 | -26.3153 | 9 | 16 | 0 | 0.00 | - | - | yes | Open |
| 1300 | 13.222307394321126 | -0.907521 | -29.2878 | 8 | 17 | 0 | 0.00 | - | - | yes | Open |
| 1303 | 13.33420476304861 | -0.76258 | -20.501 | 7 | 16 | 0 | 0.00 | - | - | yes | Open |
| 1301 | 14.805388367185293 | -0.802401 | -20.3129 | 7 | 16 | 0 | 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
-21.941kcal/mol
Ligand efficiency (LE)
-0.6269kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.323
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
471.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.29
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
118.36kcal/mol
Minimised FF energy
96.39kcal/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.