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 (-0.965 kcal/mol/HA)
✓ Good fit quality (FQ -8.23)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (54.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.257
kcal/mol
LE
-0.965
kcal/mol/HA
Fit Quality
-8.23
FQ (Leeson)
HAC
21
heavy atoms
MW
349
Da
LogP
2.99
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 54.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 12
Severe clashes 1
| Final rank | 9.03244305159159 | Score | -20.2572 |
|---|---|---|---|
| Inter norm | -0.843401 | Intra norm | -0.121227 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 54.5 | ||
| Residues | A:ALA34;A:ASP54;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:TYR57;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 | 0.71 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.25 |
| H-bond same residue | 1 | Residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1281 | 5.9051989922343315 | -1.06981 | -25.4967 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1273 | 6.138199600137554 | -1.05836 | -25.3031 | 3 | 14 | 14 | 0.67 | 0.25 | - | no | Open |
| 1272 | 9.03244305159159 | -0.843401 | -20.2572 | 4 | 15 | 15 | 0.71 | 0.25 | - | yes | Current |
| 1280 | 9.338611878622011 | -1.11708 | -25.0264 | 4 | 13 | 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
-20.257kcal/mol
Ligand efficiency (LE)
-0.9646kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.228
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
349.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.99
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
54.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
47.22kcal/mol
Minimised FF energy
-7.24kcal/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.