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 (-0.537 kcal/mol/HA)
✓ Good fit quality (FQ -5.23)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (32.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-16.637
kcal/mol
LE
-0.537
kcal/mol/HA
Fit Quality
-5.23
FQ (Leeson)
HAC
31
heavy atoms
MW
417
Da
LogP
3.58
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 32.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 16
Severe clashes 0
| Final rank | 8.544906228876805 | Score | -16.6365 |
|---|---|---|---|
| Inter norm | -0.642032 | Intra norm | 0.0850481 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | geometry warning; 15 clashes; 16 protein contact clashes; high strain Δ 33.2 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:TRP49;A:TYR57;A:VAL32 | ||
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 | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 168 | 4.640015051496709 | -0.87575 | -26.0099 | 9 | 19 | 1 | 0.05 | 0.00 | - | no | Open |
| 42 | 5.421014203168415 | -0.634206 | -17.1985 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 124 | 5.861877844074391 | -0.752515 | -18.9719 | 6 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 167 | 6.480547501598119 | -0.924059 | -24.6033 | 8 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 171 | 6.576254837908535 | -0.835563 | -24.6665 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 166 | 6.702816459105411 | -0.903493 | -24.2154 | 8 | 20 | 1 | 0.05 | 0.00 | - | no | Open |
| 159 | 8.544906228876805 | -0.642032 | -16.6365 | 4 | 17 | 14 | 0.67 | 0.25 | - | no | Current |
| 43 | 6.8353666666621695 | -0.777598 | -21.2318 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 170 | 7.973977974794769 | -0.734119 | -20.5666 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 172 | 8.189952110596217 | -0.812814 | -23.0984 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 123 | 8.60021444216771 | -0.776448 | -21.7328 | 4 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 125 | 8.607648049371479 | -0.857776 | -23.5439 | 4 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 169 | 8.927971012526859 | -0.664804 | -16.7719 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 160 | 12.54742443495255 | -0.483139 | -6.5834 | 7 | 19 | 16 | 0.76 | 0.25 | - | yes | Open |
| 122 | 57.858471822277615 | -0.906264 | -23.329 | 4 | 16 | 1 | 0.05 | 0.00 | - | yes | Open |
| 169 | 58.426146807558254 | -0.959238 | -26.9446 | 8 | 17 | 1 | 0.05 | 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
-16.637kcal/mol
Ligand efficiency (LE)
-0.5367kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.228
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
417.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.58
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-80.04kcal/mol
Minimised FF energy
-112.66kcal/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.