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 (-0.821 kcal/mol/HA)
✓ Good fit quality (FQ -7.75)
✓ Strong H-bond network (6 bonds)
✗ High strain energy (17.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.988
kcal/mol
LE
-0.821
kcal/mol/HA
Fit Quality
-7.75
FQ (Leeson)
HAC
28
heavy atoms
MW
401
Da
LogP
3.56
cLogP
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 6
π–π 3
Clashes 4
Severe clashes 0
⚠ Hydrophobic exposure 42%
Partial hydrophobic solvent exposure
43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 21
Buried (contacted) 12
Exposed 9
LogP 3.56
H-bonds 6
Exposed fragments:
phenyl (6/7 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 3.56564033182907 | Score | -22.9885 |
|---|---|---|---|
| Inter norm | -0.782688 | Intra norm | -0.0383288 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 27.2 | ||
| 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 | ||
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 | 17 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.23 |
| H-bond same residue+role | 3 | Role recall | 0.27 |
| H-bond same residue | 5 | Residue recall | 0.45 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1134 | 2.216689295671921 | -0.834277 | -22.7818 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1663 | 3.2881602176397022 | -0.677526 | -18.9897 | 7 | 17 | 17 | 1.00 | 0.27 | - | no | Open |
| 1659 | 3.56564033182907 | -0.782688 | -22.9885 | 6 | 17 | 17 | 1.00 | 0.27 | - | no | Current |
| 1136 | 5.32045043821675 | -0.794006 | -13.9832 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1660 | 6.053762675317191 | -0.665169 | -14.3171 | 4 | 17 | 15 | 0.88 | 0.09 | - | no | Open |
| 1135 | 4.31633562251834 | -0.817233 | -20.0377 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1133 | 5.968579536806257 | -0.850383 | -19.6588 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1661 | 6.811133083225781 | -0.621708 | -16.2631 | 7 | 14 | 13 | 0.76 | 0.36 | - | yes | Open |
| 1138 | 6.8125916135845594 | -0.838168 | -23.0405 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1662 | 7.6094390736925845 | -0.724771 | -15.4222 | 7 | 17 | 16 | 0.94 | 0.36 | - | yes | Open |
| 1137 | 9.291740465870225 | -0.709112 | -17.2553 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1658 | 11.337302085200848 | -0.768955 | -16.9716 | 8 | 15 | 14 | 0.82 | 0.45 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.988kcal/mol
Ligand efficiency (LE)
-0.8210kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.751
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
401.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.56
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
5.27kcal/mol
Minimised FF energy
-12.35kcal/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.