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 (-0.876 kcal/mol/HA)
✓ Good fit quality (FQ -8.53)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (21.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.148
kcal/mol
LE
-0.876
kcal/mol/HA
Fit Quality
-8.53
FQ (Leeson)
HAC
31
heavy atoms
MW
406
Da
LogP
5.43
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 21.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 5.402224102673333 | Score | -27.1481 |
|---|---|---|---|
| Inter norm | -0.883807 | Intra norm | 0.00806252 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 28.3 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2800 | 3.68232984664507 | -0.831942 | -23.0914 | 1 | 17 | 17 | 0.81 | 0.20 | - | no | Open |
| 3527 | 4.907937744153571 | -0.70166 | -20.9731 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2802 | 5.402224102673333 | -0.883807 | -27.1481 | 6 | 16 | 14 | 0.67 | 0.00 | - | no | Current |
| 3526 | 5.456581000471553 | -0.743807 | -22.0015 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3529 | 7.113246628573126 | -0.618982 | -21.289 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3528 | 5.700403880311839 | -0.708087 | -23.1377 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3525 | 6.084080485860627 | -0.702135 | -22.1316 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2804 | 6.916657077484107 | -0.804332 | -24.4105 | 4 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 3530 | 7.294217799993338 | -0.76211 | -22.3498 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3531 | 9.281212987159718 | -0.627368 | -12.8103 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2803 | 14.833377834452685 | -0.932883 | -23.7355 | 7 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2801 | 15.482777649207128 | -0.975276 | -25.9676 | 8 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.148kcal/mol
Ligand efficiency (LE)
-0.8757kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.532
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
406.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.43
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
89.33kcal/mol
Minimised FF energy
67.44kcal/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.