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 (-0.546 kcal/mol/HA)
✓ Good fit quality (FQ -5.59)
✗ Very high strain energy (23.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.213
kcal/mol
LE
-0.546
kcal/mol/HA
Fit Quality
-5.59
FQ (Leeson)
HAC
37
heavy atoms
MW
502
Da
LogP
2.91
cLogP
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 22
π–π 0
Clashes 5
Severe clashes 0
| Final rank | 5.428016411326446 | Score | -20.2129 |
|---|---|---|---|
| Inter norm | -0.450633 | Intra norm | -0.095661 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 23.4 | ||
| Residues | A:ASP116;A:GLU18;A:GLY112;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 | 9 | Native recall | 0.69 |
| Jaccard | 0.60 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 700 | 4.434399708298901 | -0.440853 | -20.5205 | 3 | 9 | 9 | 0.69 | - | - | no | Open |
| 698 | 4.4368232763636195 | -0.434056 | -17.2529 | 3 | 10 | 8 | 0.62 | - | - | no | Open |
| 716 | 4.446772483961738 | -0.441551 | -20.3049 | 3 | 9 | 9 | 0.69 | - | - | no | Open |
| 720 | 5.428016411326446 | -0.450633 | -20.2129 | 1 | 11 | 9 | 0.69 | - | - | no | Current |
| 722 | 6.2817982680439854 | -0.406605 | -15.5419 | 4 | 14 | 8 | 0.62 | - | - | no | Open |
| 706 | 6.479553994859743 | -0.500359 | -17.7715 | 3 | 14 | 8 | 0.62 | - | - | no | Open |
| 699 | 53.74701648422326 | -0.440202 | -15.5004 | 3 | 9 | 9 | 0.69 | - | - | no | Open |
| 714 | 53.871972273746714 | -0.441402 | -17.7741 | 3 | 9 | 7 | 0.54 | - | - | no | Open |
| 718 | 54.12352542440151 | -0.439416 | -17.1131 | 4 | 8 | 8 | 0.62 | - | - | no | Open |
| 713 | 54.37936159596537 | -0.382534 | -13.8746 | 1 | 9 | 7 | 0.54 | - | - | no | Open |
| 703 | 54.55156572076351 | -0.442882 | -16.6439 | 3 | 8 | 8 | 0.62 | - | - | no | Open |
| 715 | 54.940777274497634 | -0.459239 | -18.9274 | 1 | 11 | 10 | 0.77 | - | - | yes | Open |
| 696 | 55.41791887936695 | -0.431634 | -18.7593 | 2 | 10 | 8 | 0.62 | - | - | yes | Open |
| 704 | 56.043732122488876 | -0.386995 | -17.2695 | 0 | 10 | 10 | 0.77 | - | - | yes | Open |
| 717 | 56.10748831786124 | -0.440051 | -16.7769 | 3 | 10 | 10 | 0.77 | - | - | yes | Open |
| 702 | 56.11670143295811 | -0.469928 | -15.9815 | 3 | 12 | 8 | 0.62 | - | - | yes | Open |
| 708 | 56.408200058961036 | -0.589991 | -22.5839 | 2 | 13 | 8 | 0.62 | - | - | yes | Open |
| 697 | 56.64994408018695 | -0.433465 | -15.2132 | 2 | 16 | 10 | 0.77 | - | - | yes | Open |
| 725 | 56.76064640329958 | -0.436664 | -16.0057 | 4 | 13 | 7 | 0.54 | - | - | yes | Open |
| 719 | 57.08081617749691 | -0.554994 | -20.1442 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 707 | 57.3205189036107 | -0.439545 | -15.6015 | 3 | 13 | 8 | 0.62 | - | - | yes | Open |
| 709 | 57.44302069286292 | -0.48618 | -16.9282 | 4 | 13 | 7 | 0.54 | - | - | yes | Open |
| 726 | 57.76878959591952 | -0.602946 | -19.6218 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 724 | 57.78665354697887 | -0.604738 | -23.0763 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 711 | 57.85694566887058 | -0.618699 | -21.2571 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 710 | 57.983066089647295 | -0.600115 | -19.5348 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 721 | 58.02715532265201 | -0.529426 | -18.9597 | 5 | 14 | 7 | 0.54 | - | - | yes | Open |
| 727 | 58.22290579929141 | -0.59042 | -19.151 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 705 | 58.3507562208121 | -0.525202 | -19.0993 | 5 | 14 | 7 | 0.54 | - | - | yes | Open |
| 701 | 58.73514723674112 | -0.370763 | -14.6285 | 3 | 12 | 7 | 0.54 | - | - | yes | Open |
| 723 | 58.748910125221784 | -0.382252 | -14.9209 | 4 | 13 | 8 | 0.62 | - | - | yes | Open |
| 712 | 59.449004160502156 | -0.432188 | -18.89 | 1 | 9 | 9 | 0.69 | - | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.213kcal/mol
Ligand efficiency (LE)
-0.5463kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.593
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
501.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.91
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
163.25kcal/mol
Minimised FF energy
140.19kcal/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.