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 (-0.902 kcal/mol/HA)
✓ Good fit quality (FQ -8.70)
✗ Very high strain energy (23.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.056
kcal/mol
LE
-0.902
kcal/mol/HA
Fit Quality
-8.70
FQ (Leeson)
HAC
30
heavy atoms
MW
444
Da
LogP
2.50
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 23.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 3.3611538126482445 | Score | -27.0564 |
|---|---|---|---|
| Inter norm | -0.898251 | Intra norm | -0.00362773 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 20.6 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9 | ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 18 | Native recall | 0.86 |
| Jaccard | 0.78 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2851 | 3.3611538126482445 | -0.898251 | -27.0564 | 1 | 20 | 18 | 0.86 | 0.20 | - | no | Current |
| 3403 | 3.441566327703148 | -0.685849 | -24.0819 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3402 | 3.651099712755791 | -0.722668 | -25.4454 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2123 | 3.780168631844896 | -0.626262 | -18.0023 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2852 | 5.010685788350219 | -0.702182 | -24.1844 | 4 | 17 | 17 | 0.81 | 0.20 | - | no | Open |
| 1766 | 5.354443736189456 | -0.816397 | -22.9647 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2850 | 5.562835149550499 | -0.961311 | -28.058 | 1 | 19 | 19 | 0.90 | 0.20 | - | no | Open |
| 2121 | 3.583486941639931 | -0.63479 | -18.9402 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2119 | 3.739126389265831 | -0.715154 | -21.5162 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2118 | 3.9695907911348027 | -0.620421 | -21.1821 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1770 | 4.7204708928983 | -0.763057 | -25.2328 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2855 | 6.080240362558804 | -0.847517 | -28.2133 | 1 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2853 | 6.317046762281934 | -0.756326 | -22.3605 | 1 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2122 | 6.377923516323387 | -0.669911 | -20.584 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2854 | 6.4589191023155985 | -0.87527 | -29.8001 | 0 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1769 | 6.748369274825269 | -0.737381 | -24.6852 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1765 | 7.792145838576757 | -0.708331 | -21.8114 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1767 | 7.880777961502616 | -0.733163 | -24.2959 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2120 | 9.21372669340911 | -0.668718 | -20.6135 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1768 | 9.921549282292705 | -0.726192 | -20.263 | 8 | 12 | 0 | 0.00 | 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
-27.056kcal/mol
Ligand efficiency (LE)
-0.9019kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.700
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
443.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.50
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.05kcal/mol
Minimised FF energy
-28.09kcal/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.