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 (-0.925 kcal/mol/HA)
✓ Good fit quality (FQ -9.02)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (24.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.691
kcal/mol
LE
-0.925
kcal/mol/HA
Fit Quality
-9.02
FQ (Leeson)
HAC
31
heavy atoms
MW
418
Da
LogP
1.60
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 24.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 4
Clashes 11
Severe clashes 0
| Final rank | 6.5021490482611854 | Score | -28.6914 |
|---|---|---|---|
| Inter norm | -1.01128 | Intra norm | 0.0857511 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 7 |
| Artifact reason | geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 27.5 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:SER89;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 | 19 | Native recall | 0.90 |
| Jaccard | 0.83 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.80 |
| H-bond same residue+role | 4 | Role recall | 1.00 |
| H-bond same residue | 4 | Residue recall | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 206 | 3.62518003355243 | -1.15957 | -31.5435 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 199 | 4.202675710840571 | -0.904928 | -26.0653 | 11 | 19 | 1 | 0.05 | 0.00 | - | no | Open |
| 177 | 4.7825035427253315 | -0.724736 | -21.6806 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 208 | 5.56163375977375 | -1.27976 | -33.3386 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 238 | 6.5021490482611854 | -1.01128 | -28.6914 | 7 | 21 | 19 | 0.90 | 1.00 | - | no | Current |
| 240 | 8.048534187557069 | -0.937664 | -16.8084 | 3 | 22 | 19 | 0.90 | 0.50 | - | no | Open |
| 207 | 5.72548440102922 | -1.22278 | -33.4571 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 200 | 6.232864882160108 | -0.830738 | -24.814 | 10 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 201 | 6.4696044670287485 | -0.845079 | -19.2167 | 6 | 15 | 1 | 0.05 | 0.00 | - | yes | Open |
| 237 | 6.518007267026661 | -0.936931 | -25.8277 | 10 | 20 | 16 | 0.76 | 1.00 | - | yes | Open |
| 205 | 7.357415661344403 | -1.25747 | -34.5592 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 198 | 7.813567380863088 | -0.770268 | -21.9739 | 2 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 178 | 7.960284270164372 | -0.912308 | -27.3911 | 12 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 239 | 9.61435439629328 | -0.873592 | -20.8094 | 4 | 19 | 17 | 0.81 | 0.50 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.691kcal/mol
Ligand efficiency (LE)
-0.9255kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.017
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.60
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.35kcal/mol
Minimised FF energy
84.16kcal/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.