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 (-0.983 kcal/mol/HA)
✓ Good fit quality (FQ -8.68)
✓ Strong H-bond network (11 bonds)
✗ Very high strain energy (35.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.606
kcal/mol
LE
-0.983
kcal/mol/HA
Fit Quality
-8.68
FQ (Leeson)
HAC
23
heavy atoms
MW
338
Da
LogP
-0.31
cLogP
Interaction summary
Collapsible panels
H-bonds 11
Hydrophobic 2
π–π 3
Clashes 8
Severe clashes 0
| Final rank | 4.871432421835863 | Score | -22.6061 |
|---|---|---|---|
| Inter norm | -0.999976 | Intra norm | 0.0171009 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 11 |
| Artifact reason | geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 26.5 | ||
| Residues | A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46 | ||
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 16 |
| IFP residues | A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46 | ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.72 | RMSD | - |
| H-bond strict | 5 | Strict recall | 0.42 |
| H-bond same residue+role | 5 | Role recall | 0.56 |
| H-bond same residue | 5 | Residue recall | 0.62 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1373 | 4.871432421835863 | -0.999976 | -22.6061 | 11 | 17 | 13 | 0.93 | 0.56 | - | no | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.606kcal/mol
Ligand efficiency (LE)
-0.9829kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.675
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
338.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.31
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
9.40kcal/mol
Minimised FF energy
-25.77kcal/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.