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 (-0.936 kcal/mol/HA)
✓ Good fit quality (FQ -8.26)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (30.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.529
kcal/mol
LE
-0.936
kcal/mol/HA
Fit Quality
-8.26
FQ (Leeson)
HAC
23
heavy atoms
MW
348
Da
LogP
0.89
cLogP
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 14
π–π 4
Clashes 3
Severe clashes 0
| Final rank | 2.8224908567566755 | Score | -21.5287 |
|---|---|---|---|
| Inter norm | -0.8561 | Intra norm | -0.0799284 |
| Top1000 | no | Excluded | no |
| Contacts | 9 | H-bonds | 5 |
| Artifact reason | geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 35.6 | ||
| Residues | A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;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 | 7 | Native recall | 0.54 |
| Jaccard | 0.47 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2723 | 1.5604197035524388 | -0.913775 | -22.2171 | 1 | 17 | 0 | 0.00 | - | - | no | Open |
| 2029 | 1.7059713643461074 | -0.837053 | -23.0529 | 5 | 8 | 6 | 0.46 | - | - | no | Open |
| 2735 | 2.3111223783425956 | -0.982622 | -22.4013 | 2 | 16 | 0 | 0.00 | - | - | no | Open |
| 2719 | 2.443999222667504 | -1.08329 | -28.6246 | 3 | 15 | 0 | 0.00 | - | - | no | Open |
| 2731 | 2.5119241442476508 | -0.935561 | -19.97 | 3 | 16 | 0 | 0.00 | - | - | no | Open |
| 2041 | 2.5439755131995523 | -0.740474 | -21.248 | 5 | 9 | 7 | 0.54 | - | - | no | Open |
| 2711 | 2.7208662803081243 | -1.09767 | -28.3151 | 3 | 16 | 0 | 0.00 | - | - | no | Open |
| 2727 | 2.7595859848853452 | -0.974629 | -23.1355 | 3 | 15 | 0 | 0.00 | - | - | no | Open |
| 2718 | 2.8147308630186267 | -0.988936 | -21.1968 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 2032 | 2.8224908567566755 | -0.8561 | -21.5287 | 5 | 9 | 7 | 0.54 | - | - | no | Current |
| 2033 | 2.8830022927260677 | -0.693302 | -17.6633 | 3 | 11 | 3 | 0.23 | - | - | no | Open |
| 2710 | 3.029289646652832 | -0.968187 | -19.9388 | 1 | 17 | 0 | 0.00 | - | - | no | Open |
| 2722 | 3.0405012201603463 | -0.899559 | -18.7293 | 2 | 16 | 0 | 0.00 | - | - | no | Open |
| 2737 | 3.0528231105701473 | -1.16313 | -27.565 | 7 | 15 | 0 | 0.00 | - | - | no | Open |
| 2036 | 3.2718526512040342 | -0.577733 | -15.9609 | 4 | 8 | 6 | 0.46 | - | - | no | Open |
| 2030 | 3.455771088204806 | -0.788762 | -18.9118 | 7 | 13 | 7 | 0.54 | - | - | no | Open |
| 2715 | 3.4672852949471844 | -0.986468 | -22.6932 | 3 | 14 | 0 | 0.00 | - | - | no | Open |
| 2037 | 3.545850608455604 | -0.682465 | -18.9718 | 4 | 9 | 7 | 0.54 | - | - | no | Open |
| 2028 | 3.6055367436199335 | -0.9424 | -21.5142 | 6 | 8 | 7 | 0.54 | - | - | no | Open |
| 2039 | 3.629856557472742 | -0.699599 | -13.3474 | 3 | 7 | 7 | 0.54 | - | - | no | Open |
| 2035 | 3.6957795670297346 | -0.686793 | -14.8885 | 5 | 10 | 6 | 0.46 | - | - | no | Open |
| 2027 | 4.324578345788533 | -0.718888 | -17.846 | 4 | 8 | 8 | 0.62 | - | - | no | Open |
| 2714 | 3.440963953338777 | -0.944613 | -21.5359 | 3 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2734 | 3.6230834723422647 | -0.966563 | -20.9662 | 1 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2739 | 4.140794520963718 | -0.93285 | -22.1859 | 4 | 14 | 0 | 0.00 | - | - | yes | Open |
| 2040 | 4.198066759162342 | -0.73896 | -14.4806 | 8 | 12 | 6 | 0.46 | - | - | yes | Open |
| 2726 | 5.244296371748054 | -1.03678 | -25.2534 | 3 | 15 | 0 | 0.00 | - | - | yes | Open |
| 2721 | 5.484065974017065 | -1.18397 | -25.2273 | 5 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2736 | 5.85566946690933 | -1.20895 | -29.0923 | 5 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2716 | 6.169568233495898 | -1.18321 | -26.0767 | 5 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2708 | 6.353841363669128 | -1.22504 | -24.9577 | 6 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2728 | 6.6765937669926085 | -1.15455 | -28.6266 | 6 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2729 | 6.971296429575896 | -1.07441 | -24.8012 | 8 | 19 | 0 | 0.00 | - | - | yes | Open |
| 2724 | 7.882734148557311 | -1.18142 | -25.8765 | 5 | 20 | 0 | 0.00 | - | - | yes | Open |
| 2712 | 7.927944404961771 | -1.17532 | -26.4727 | 6 | 18 | 0 | 0.00 | - | - | yes | Open |
| 2732 | 8.355355084833475 | -1.1045 | -24.7218 | 4 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2034 | 53.10310312177632 | -0.760402 | -16.8035 | 4 | 7 | 7 | 0.54 | - | - | yes | Open |
| 2038 | 54.8401540411849 | -0.702908 | -20.8888 | 2 | 7 | 7 | 0.54 | - | - | yes | Open |
| 2031 | 55.13596661923141 | -0.784891 | -15.483 | 2 | 13 | 7 | 0.54 | - | - | yes | Open |
| 2709 | 56.102615384697685 | -1.18289 | -24.5438 | 6 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2720 | 56.19276090477691 | -1.10571 | -24.4697 | 6 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2717 | 56.42485553884677 | -1.20664 | -21.8632 | 5 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2026 | 56.54704593447909 | -0.784632 | -21.7784 | 9 | 13 | 7 | 0.54 | - | - | yes | Open |
| 2733 | 57.03410752473975 | -1.20914 | -28.1663 | 4 | 16 | 0 | 0.00 | - | - | yes | Open |
| 2725 | 57.766481230636224 | -1.22848 | -29.8795 | 5 | 17 | 0 | 0.00 | - | - | yes | Open |
| 2730 | 57.90645406253977 | -0.982383 | -22.0458 | 5 | 12 | 0 | 0.00 | - | - | yes | Open |
| 2738 | 59.27022752420904 | -1.10992 | -23.6974 | 8 | 15 | 0 | 0.00 | - | - | yes | Open |
| 2713 | 59.317884329959696 | -1.32078 | -28.2185 | 4 | 17 | 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
-21.529kcal/mol
Ligand efficiency (LE)
-0.9360kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.261
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
348.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.89
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.76kcal/mol
Minimised FF energy
78.70kcal/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.