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 (-0.935 kcal/mol/HA)
✓ Good fit quality (FQ -8.25)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (48.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.495
kcal/mol
LE
-0.935
kcal/mol/HA
Fit Quality
-8.25
FQ (Leeson)
HAC
23
heavy atoms
MW
355
Da
LogP
1.24
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 48.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 13
Severe clashes 1
| Final rank | 8.652736120499267 | Score | -21.4954 |
|---|---|---|---|
| Inter norm | -0.914688 | Intra norm | -0.0198959 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 45.1 | ||
| Residues | A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.81 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 801 | 4.21515010601391 | -0.892003 | -19.8012 | 3 | 17 | 15 | 0.71 | 0.50 | - | no | Open |
| 1368 | 4.67666191563535 | -0.952849 | -22.2241 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1365 | 4.958257313890598 | -0.863588 | -21.0096 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2847 | 5.421939219519501 | -0.896872 | -16.166 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1367 | 4.695489404062877 | -0.879699 | -23.4708 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1366 | 5.218853426834578 | -0.864983 | -22.7734 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2846 | 6.106840859617578 | -1.09143 | -25.6008 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 802 | 8.652736120499267 | -0.914688 | -21.4954 | 5 | 17 | 17 | 0.81 | 0.00 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.495kcal/mol
Ligand efficiency (LE)
-0.9346kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.248
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
355.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.24
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
48.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
11.36kcal/mol
Minimised FF energy
-36.83kcal/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.