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 (-1.214 kcal/mol/HA)
✓ Good fit quality (FQ -10.72)
✓ Strong H-bond network (10 bonds)
✗ High strain energy (12.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.929
kcal/mol
LE
-1.214
kcal/mol/HA
Fit Quality
-10.72
FQ (Leeson)
HAC
23
heavy atoms
MW
344
Da
LogP
3.20
cLogP
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 12
π–π 3
Clashes 10
Severe clashes 0
| Final rank | 4.043722053723348 | Score | -27.9292 |
|---|---|---|---|
| Inter norm | -1.07128 | Intra norm | -0.143028 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 10 |
| Artifact reason | geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.7 | ||
| Residues | A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;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 | 6 | Strict recall | 0.50 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2801 | 3.677793333105896 | -0.819958 | -19.7281 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2966 | 4.043722053723348 | -1.07128 | -27.9292 | 10 | 17 | 13 | 0.93 | 0.56 | - | no | Current |
| 2802 | 4.094901877936572 | -0.747803 | -20.2781 | 3 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2965 | 4.7088080297849535 | -0.947034 | -22.9296 | 10 | 16 | 14 | 1.00 | 0.56 | - | no | Open |
| 2800 | 7.5215465968494915 | -0.733813 | -18.182 | 4 | 10 | 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
-27.929kcal/mol
Ligand efficiency (LE)
-1.2143kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.717
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
344.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.20
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
54.87kcal/mol
Minimised FF energy
42.80kcal/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.