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 (-0.534 kcal/mol/HA)
✓ Good fit quality (FQ -5.04)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (44.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-14.947
kcal/mol
LE
-0.534
kcal/mol/HA
Fit Quality
-5.04
FQ (Leeson)
HAC
28
heavy atoms
MW
424
Da
LogP
2.15
cLogP
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 3
Severe clashes 0
| Final rank | 3.9298186005779687 | Score | -14.9466 |
|---|---|---|---|
| Inter norm | -0.605853 | Intra norm | 0.0720444 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 5 |
| Artifact reason | geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 40.5 | ||
| Residues | A:CYS52;A:GLU18;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58 | ||
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 | 9 | Native recall | 0.69 |
| Jaccard | 0.53 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 684 | 2.998114427523072 | -0.914312 | -27.7045 | 0 | 14 | 0 | 0.00 | - | - | no | Open |
| 683 | 3.423239363374118 | -0.875663 | -24.9781 | 2 | 14 | 0 | 0.00 | - | - | no | Open |
| 1428 | 3.9298186005779687 | -0.605853 | -14.9466 | 5 | 13 | 9 | 0.69 | - | - | no | Current |
| 1426 | 4.399758051131676 | -0.71286 | -18.2694 | 5 | 14 | 10 | 0.77 | - | - | no | Open |
| 2143 | 4.422122670354982 | -0.930092 | -24.8423 | 3 | 19 | 0 | 0.00 | - | - | no | Open |
| 1101 | 4.667749878403291 | -0.757253 | -20.6541 | 4 | 18 | 0 | 0.00 | - | - | no | Open |
| 873 | 4.99792091193104 | -0.804988 | -21.6072 | 3 | 20 | 0 | 0.00 | - | - | no | Open |
| 2876 | 5.155972220850824 | -0.702132 | -19.841 | 7 | 15 | 0 | 0.00 | - | - | no | Open |
| 870 | 5.524561054711304 | -0.782276 | -19.8489 | 3 | 19 | 0 | 0.00 | - | - | no | Open |
| 869 | 6.723600251274246 | -0.830931 | -22.6515 | 3 | 18 | 0 | 0.00 | - | - | no | Open |
| 872 | 7.305716645891471 | -0.837824 | -22.3125 | 5 | 20 | 0 | 0.00 | - | - | no | Open |
| 2875 | 4.806340784632896 | -0.853624 | -23.9239 | 4 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2144 | 6.839755713793148 | -0.883202 | -23.6779 | 3 | 18 | 0 | 0.00 | - | - | yes | Open |
| 1102 | 6.922431059103933 | -0.813433 | -22.2882 | 11 | 14 | 0 | 0.00 | - | - | yes | Open |
| 1098 | 7.199951055038816 | -0.854857 | -22.3935 | 9 | 15 | 0 | 0.00 | - | - | yes | Open |
| 1099 | 7.644389496276355 | -0.821841 | -24.4138 | 6 | 12 | 0 | 0.00 | - | - | yes | Open |
| 1429 | 7.695611950082826 | -0.8002 | -21.9823 | 8 | 14 | 9 | 0.69 | - | - | yes | Open |
| 1100 | 7.749640710391436 | -0.842191 | -17.8741 | 3 | 19 | 0 | 0.00 | - | - | yes | Open |
| 871 | 7.815700220262551 | -0.786889 | -13.9217 | 4 | 19 | 0 | 0.00 | - | - | yes | Open |
| 868 | 8.1520816586295 | -0.790344 | -24.4174 | 5 | 19 | 0 | 0.00 | - | - | yes | Open |
| 1427 | 8.345073488173243 | -0.625804 | -20.6871 | 5 | 13 | 7 | 0.54 | - | - | yes | Open |
| 1103 | 9.503399408675296 | -0.846508 | -23.4398 | 1 | 17 | 0 | 0.00 | - | - | yes | Open |
| 874 | 15.203640504046483 | -0.795666 | -22.1396 | 2 | 20 | 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
-14.947kcal/mol
Ligand efficiency (LE)
-0.5338kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.039
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
423.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.15
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
14.57kcal/mol
Minimised FF energy
-30.36kcal/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.