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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.097 kcal/mol/HA)
✓ Good fit quality (FQ -9.36)
✓ Strong H-bond network (9 bonds)
✗ High strain energy (16.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.035
kcal/mol
LE
-1.097
kcal/mol/HA
Fit Quality
-9.36
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
3.07
cLogP
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 5
π–π 1
Clashes 7
Severe clashes 0
⚠ Hydrophobic exposure 60%
Solvent-exposed hydrophobic surface — desolvation penalty likely
60% of hydrophobic surface is solvent-exposed (9/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 15
Buried (contacted) 6
Exposed 9
LogP 3.07
H-bonds 9
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 3.1437733935534817 | Score | -23.0349 |
|---|---|---|---|
| Inter norm | -1.25666 | Intra norm | 0.159758 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 9 |
| Artifact reason | geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 17.5 | ||
| Residues | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:THR74;A:TYR49 | ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | A:ALA15; A:ARG116; A:ARG140; A:ARG144; A:ASN106; A:ASP13; A:CYS72; A:GLY73; A:GLY75; A:GLY77; A:HIS105; A:HIS14; A:HIS141; A:ILE76; A:LEU101; A:THR74; A:TYR49 | ||
| Current overlap | 16 | Native recall | 0.94 |
| Jaccard | 0.94 | RMSD | - |
| H-bond strict | 5 | Strict recall | 0.38 |
| H-bond same residue+role | 4 | Role recall | 0.36 |
| H-bond same residue | 6 | Residue recall | 0.55 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | 2.7306715585041426 | -1.06088 | -20.3608 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 19 | 3.1437733935534817 | -1.25666 | -23.0349 | 9 | 16 | 16 | 0.94 | 0.36 | - | no | Current |
| 56 | 4.458122118916195 | -1.12271 | -21.4642 | 12 | 16 | 1 | 0.06 | 0.00 | - | no | Open |
| 20 | 5.161952373505933 | -0.974176 | -18.0396 | 9 | 14 | 13 | 0.76 | 0.45 | - | no | Open |
| 57 | 5.12760702112999 | -0.946948 | -17.8172 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 21 | 5.5231088854595445 | -1.25733 | -21.3816 | 9 | 16 | 16 | 0.94 | 0.36 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.035kcal/mol
Ligand efficiency (LE)
-1.0969kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.356
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
286.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.07
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
78.33kcal/mol
Minimised FF energy
61.96kcal/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.