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 (-0.682 kcal/mol/HA)
✓ Good fit quality (FQ -6.36)
✗ Very high strain energy (23.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.406
kcal/mol
LE
-0.682
kcal/mol/HA
Fit Quality
-6.36
FQ (Leeson)
HAC
27
heavy atoms
MW
387
Da
LogP
3.51
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 23.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 10
Severe clashes 0
| Final rank | 5.431987139034222 | Score | -18.406 |
|---|---|---|---|
| Inter norm | -0.775495 | Intra norm | 0.0748912 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 28.3 | ||
| 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: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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 295 | 2.6248326995720337 | -1.04839 | -25.698 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 419 | 3.895463271160683 | -0.966028 | -22.426 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 323 | 4.565915127752357 | -0.856296 | -18.6325 | 2 | 20 | 18 | 0.86 | 0.25 | - | no | Open |
| 322 | 4.6996822258351765 | -0.749027 | -18.7433 | 3 | 18 | 17 | 0.81 | 0.25 | - | no | Open |
| 93 | 4.750220329559591 | -1.01697 | -20.9972 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 319 | 4.787722288785993 | -0.860322 | -19.3331 | 2 | 20 | 18 | 0.86 | 0.25 | - | no | Open |
| 310 | 5.0017875109194385 | -0.87165 | -21.9792 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 491 | 5.092797929141489 | -0.869886 | -18.9182 | 2 | 20 | 18 | 0.86 | 0.25 | - | no | Open |
| 87 | 5.431987139034222 | -0.775495 | -18.406 | 1 | 18 | 16 | 0.76 | 0.00 | - | no | Current |
| 106 | 5.495972486877 | -0.809824 | -21.3114 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 490 | 5.5687415736876105 | -0.776667 | -17.7845 | 5 | 19 | 16 | 0.76 | 0.25 | - | no | Open |
| 454 | 5.606773355888093 | -0.646318 | -15.8114 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 318 | 54.75142313912754 | -0.773082 | -18.2762 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 453 | 6.415587053861709 | -0.964684 | -25.8709 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 88 | 54.780493194146516 | -0.868266 | -19.382 | 2 | 20 | 18 | 0.86 | 0.25 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.406kcal/mol
Ligand efficiency (LE)
-0.6817kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.360
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
387.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.51
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
76.62kcal/mol
Minimised FF energy
52.94kcal/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.