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 (-0.746 kcal/mol/HA)
✓ Good fit quality (FQ -6.96)
✗ Very high strain energy (26.4 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.137
kcal/mol
LE
-0.746
kcal/mol/HA
Fit Quality
-6.96
FQ (Leeson)
HAC
27
heavy atoms
MW
381
Da
LogP
3.65
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 26.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 4
Clashes 6
Severe clashes 0
| Final rank | 5.4672993012346485 | Score | -20.1374 |
|---|---|---|---|
| Inter norm | -0.938614 | Intra norm | 0.158201 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 31.5 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TRP49;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 190 | 3.157864986837634 | -0.752932 | -20.2 | 1 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 174 | 3.238020381816103 | -0.82167 | -20.1473 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 185 | 3.6482402522932977 | -1.17966 | -30.1062 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 244 | 4.297657669585903 | -0.546759 | -14.4443 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 243 | 4.704052383425209 | -0.703477 | -14.4596 | 4 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 223 | 5.4672993012346485 | -0.938614 | -20.1374 | 2 | 18 | 16 | 0.76 | 0.25 | - | no | Current |
| 191 | 5.670662667702928 | -0.893912 | -24.8345 | 1 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 189 | 6.124473406228741 | -0.889027 | -22.7581 | 1 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 173 | 6.5293124955909665 | -0.747445 | -17.7006 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 184 | 7.470199901255156 | -0.952265 | -23.7646 | 0 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 225 | 8.015852616155254 | -0.862505 | -23.1403 | 1 | 18 | 16 | 0.76 | 0.25 | - | yes | Open |
| 224 | 8.125651312493938 | -0.887813 | -21.5349 | 2 | 19 | 17 | 0.81 | 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
-20.137kcal/mol
Ligand efficiency (LE)
-0.7458kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.958
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
380.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.65
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.05kcal/mol
Minimised FF energy
71.65kcal/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.