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 (-0.438 kcal/mol/HA)
✓ Good fit quality (FQ -4.48)
✗ Very high strain energy (21.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-16.196
kcal/mol
LE
-0.438
kcal/mol/HA
Fit Quality
-4.48
FQ (Leeson)
HAC
37
heavy atoms
MW
535
Da
LogP
6.78
cLogP
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 5
Severe clashes 0
| Final rank | 5.08809700459824 | Score | -16.1959 |
|---|---|---|---|
| Inter norm | -0.527025 | Intra norm | 0.0892994 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 20.8 | ||
| Residues | A:ASN22;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53 | ||
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 | 8 | Native recall | 0.62 |
| Jaccard | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 716 | 4.696849092801991 | -0.669437 | -20.4248 | 0 | 18 | 0 | 0.00 | - | - | no | Open |
| 720 | 4.859626902168574 | -0.652673 | -21.7584 | 0 | 18 | 0 | 0.00 | - | - | no | Open |
| 730 | 4.909651590978486 | -0.617771 | -18.9521 | 1 | 17 | 0 | 0.00 | - | - | no | Open |
| 722 | 4.973597256723719 | -0.516772 | -19.0104 | 1 | 14 | 0 | 0.00 | - | - | no | Open |
| 631 | 4.996733076053392 | -0.488834 | -14.8783 | 0 | 12 | 10 | 0.77 | - | - | no | Open |
| 634 | 5.08809700459824 | -0.527025 | -16.1959 | 1 | 14 | 8 | 0.62 | - | - | no | Current |
| 733 | 5.150248905347559 | -0.551923 | -19.8858 | 1 | 16 | 0 | 0.00 | - | - | no | Open |
| 630 | 5.169980110018646 | -0.52551 | -18.2584 | 1 | 14 | 8 | 0.62 | - | - | no | Open |
| 723 | 5.188706576946113 | -0.54103 | -17.073 | 1 | 14 | 0 | 0.00 | - | - | no | Open |
| 717 | 5.409238992016449 | -0.501638 | -17.3718 | 0 | 14 | 0 | 0.00 | - | - | no | Open |
| 728 | 5.95663915500904 | -0.671792 | -21.805 | 0 | 18 | 0 | 0.00 | - | - | no | Open |
| 632 | 54.7436311084979 | -0.392619 | -10.8663 | 0 | 9 | 9 | 0.69 | - | - | no | Open |
| 633 | 54.97047852034492 | -0.405526 | -14.1493 | 0 | 9 | 9 | 0.69 | - | - | no | Open |
| 635 | 55.06922744403984 | -0.550582 | -17.33 | 1 | 14 | 8 | 0.62 | - | - | no | Open |
| 628 | 55.497981154103485 | -0.468398 | -14.5055 | 1 | 12 | 10 | 0.77 | - | - | no | Open |
| 721 | 55.533799599150264 | -0.579056 | -16.5165 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 725 | 55.60668041830055 | -0.582545 | -20.1038 | 2 | 14 | 0 | 0.00 | - | - | no | Open |
| 719 | 55.761676815425815 | -0.59739 | -18.7823 | 0 | 19 | 0 | 0.00 | - | - | no | Open |
| 731 | 56.35264012966993 | -0.638173 | -21.7217 | 1 | 16 | 0 | 0.00 | - | - | no | Open |
| 734 | 56.680506561019705 | -0.619632 | -18.5334 | 1 | 16 | 0 | 0.00 | - | - | no | Open |
| 727 | 56.76921668168278 | -0.595547 | -18.3942 | 0 | 19 | 0 | 0.00 | - | - | no | Open |
| 718 | 7.727185877664056 | -0.535375 | -16.6568 | 1 | 16 | 0 | 0.00 | - | - | yes | Open |
| 629 | 56.08431882237537 | -0.490886 | -17.4451 | 0 | 10 | 10 | 0.77 | - | - | yes | Open |
| 724 | 56.767821516922034 | -0.511431 | -17.33 | 0 | 14 | 0 | 0.00 | - | - | yes | Open |
| 732 | 57.176581128438094 | -0.540345 | -18.6848 | 0 | 15 | 0 | 0.00 | - | - | yes | Open |
| 729 | 57.625484230446006 | -0.573041 | -20.1712 | 0 | 16 | 0 | 0.00 | - | - | yes | Open |
| 726 | 58.603996604781145 | -0.563408 | -15.4712 | 1 | 19 | 0 | 0.00 | - | - | yes | Open |
| 715 | 60.01498287678175 | -0.594937 | -18.969 | 0 | 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
-16.196kcal/mol
Ligand efficiency (LE)
-0.4377kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.481
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
534.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.78
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.42kcal/mol
Minimised FF energy
92.48kcal/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.