Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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 (-1.072 kcal/mol/HA)
✓ Good fit quality (FQ -8.79)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (32.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.368
kcal/mol
LE
-1.072
kcal/mol/HA
Fit Quality
-8.79
FQ (Leeson)
HAC
19
heavy atoms
MW
298
Da
LogP
0.82
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 32.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 2
Clashes 5
Severe clashes 1
| Final rank | 4.560272166448211 | Score | -20.3678 |
|---|---|---|---|
| Inter norm | -1.16107 | Intra norm | 0.0890791 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.8 | ||
| Residues | A:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 15 | Native recall | 0.71 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.25 |
| H-bond same residue | 2 | Residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2821 | 2.229426737286511 | -1.44348 | -27.3657 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 732 | 2.2600781095111895 | -1.11773 | -20.9899 | 6 | 16 | 16 | 0.76 | 0.25 | - | no | Open |
| 730 | 2.4841308362131627 | -1.19998 | -22.0537 | 7 | 16 | 15 | 0.71 | 0.25 | - | no | Open |
| 2958 | 2.835114682564176 | -1.44374 | -27.3571 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2822 | 3.3167703486317452 | -1.24363 | -23.5126 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 729 | 4.493102230452585 | -1.16238 | -21.2753 | 6 | 16 | 16 | 0.76 | 0.25 | - | yes | Open |
| 731 | 4.560272166448211 | -1.16107 | -20.3678 | 7 | 16 | 15 | 0.71 | 0.25 | - | yes | Current |
| 2959 | 5.3148562839524 | -1.1987 | -19.178 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2960 | 6.498924740094748 | -1.07051 | -17.7368 | 7 | 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
-20.368kcal/mol
Ligand efficiency (LE)
-1.0720kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.787
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
298.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.82
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
8.46kcal/mol
Minimised FF energy
-24.46kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.