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 (-0.439 kcal/mol/HA)
✓ Good fit quality (FQ -4.14)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (37.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-12.277
kcal/mol
LE
-0.439
kcal/mol/HA
Fit Quality
-4.14
FQ (Leeson)
HAC
28
heavy atoms
MW
418
Da
LogP
3.80
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 37.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 4
Clashes 17
Severe clashes 2
| Final rank | 11.479679456709086 | Score | -12.2774 |
|---|---|---|---|
| Inter norm | -0.799505 | Intra norm | 0.361028 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 44.8 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;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 | 17 | Native recall | 0.81 |
| 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 | 2 | Residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3292 | 5.0511552217277025 | -0.784148 | -20.4566 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1219 | 7.3778052995954235 | -0.796438 | -16.9907 | 2 | 19 | 17 | 0.81 | 0.25 | - | no | Open |
| 3293 | 8.801600145838355 | -0.718239 | -15.6025 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1220 | 11.479679456709086 | -0.799505 | -12.2774 | 3 | 20 | 17 | 0.81 | 0.25 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-12.277kcal/mol
Ligand efficiency (LE)
-0.4385kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.139
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
417.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.80
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
65.81kcal/mol
Minimised FF energy
28.55kcal/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.