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 (-0.580 kcal/mol/HA)
✓ Good fit quality (FQ -4.95)
✓ Good H-bonds (3 bonds)
✗ High strain energy (11.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-12.182
kcal/mol
LE
-0.580
kcal/mol/HA
Fit Quality
-4.95
FQ (Leeson)
HAC
21
heavy atoms
MW
282
Da
LogP
3.06
cLogP
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 4
π–π 1
Clashes 6
Severe clashes 0
⚠ Hydrophobic exposure 52%
Partial hydrophobic solvent exposure
53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 8
Exposed 9
LogP 3.06
H-bonds 3
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 3.4010284562600055 | Score | -12.1824 |
|---|---|---|---|
| Inter norm | -0.789216 | Intra norm | 0.2091 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 3 |
| Artifact reason | geometry warning; 10 clashes; 6 protein contact clashes | ||
| Residues | A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;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 | 13 | Native recall | 0.76 |
| Jaccard | 0.72 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.15 |
| H-bond same residue+role | 2 | Role recall | 0.18 |
| H-bond same residue | 3 | Residue recall | 0.27 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1994 | 3.4010284562600055 | -0.789216 | -12.1824 | 3 | 14 | 13 | 0.76 | 0.18 | - | no | Current |
| 1993 | 5.581058656508104 | -1.09845 | -18.5398 | 6 | 15 | 15 | 0.88 | 0.27 | - | yes | Open |
| 1992 | 5.774768438519566 | -1.00354 | -13.8413 | 9 | 17 | 16 | 0.94 | 0.36 | - | yes | Open |
| 1995 | 11.036989953241015 | -0.914927 | -17.9317 | 5 | 15 | 15 | 0.88 | 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
-12.182kcal/mol
Ligand efficiency (LE)
-0.5801kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.948
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
282.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.06
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
83.00kcal/mol
Minimised FF energy
71.31kcal/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.