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 (-0.519 kcal/mol/HA)
✓ Good fit quality (FQ -5.32)
✗ Very high strain energy (36.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.212
kcal/mol
LE
-0.519
kcal/mol/HA
Fit Quality
-5.32
FQ (Leeson)
HAC
37
heavy atoms
MW
504
Da
LogP
1.92
cLogP
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 18
π–π 2
Clashes 5
Severe clashes 0
| Final rank | 5.238380993424386 | Score | -19.2125 |
|---|---|---|---|
| Inter norm | -0.511812 | Intra norm | -0.0074434 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 2 |
| Artifact reason | geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 33.9 | ||
| Residues | A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER464;A:SER470;A:THR397;A:THR463 | ||
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | 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:264; MET:221 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 2 |
| IFP residues | A:ASN402; A:GLU467; A:LEU399; A:PHE396; A:PRO398; A:SER394; A:SER470; A:THR397 | ||
| Current overlap | 8 | Native recall | 1.00 |
| Jaccard | 0.62 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1127 | 5.038908936669948 | -0.365169 | -11.4187 | 1 | 14 | 8 | 1.00 | 0.00 | - | no | Open |
| 1124 | 5.238380993424386 | -0.511812 | -19.2125 | 2 | 13 | 8 | 1.00 | 0.00 | - | no | Current |
| 1121 | 5.5327307586108 | -0.350255 | -8.02815 | 1 | 10 | 7 | 0.88 | 0.00 | - | no | Open |
| 1419 | 7.356215058806788 | -0.552012 | -18.9631 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1420 | 8.047544991033694 | -0.724157 | -17.5696 | 2 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 1122 | 54.57854085204495 | -0.438955 | -15.2779 | 3 | 11 | 5 | 0.62 | 0.00 | - | no | Open |
| 1128 | 54.58589662623331 | -0.313077 | -11.3123 | 1 | 13 | 7 | 0.88 | 0.00 | - | no | Open |
| 1125 | 55.18963840714748 | -0.394497 | -9.98525 | 1 | 14 | 8 | 1.00 | 0.00 | - | no | Open |
| 1126 | 55.480241772929055 | -0.397219 | -15.0582 | 2 | 11 | 7 | 0.88 | 0.00 | - | no | Open |
| 1415 | 7.484304722717097 | -0.64561 | -22.563 | 2 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1418 | 56.574558187707474 | -0.539773 | -21.1123 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1123 | 57.37408623853301 | -0.403823 | -14.0481 | 3 | 13 | 7 | 0.88 | 0.00 | - | yes | Open |
| 1413 | 57.922520211593174 | -0.491911 | -16.4026 | 0 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1417 | 58.78370115098876 | -0.513041 | -12.5529 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1416 | 59.193724545733424 | -0.57716 | -8.78017 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1414 | 59.89441270230394 | -0.616844 | -19.9818 | 1 | 20 | 0 | 0.00 | 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
-19.212kcal/mol
Ligand efficiency (LE)
-0.5193kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.316
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
503.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.92
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
168.93kcal/mol
Minimised FF energy
132.26kcal/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.