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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.585 kcal/mol/HA)
✓ Good fit quality (FQ -5.90)
✗ Very high strain energy (22.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.477
kcal/mol
LE
-0.585
kcal/mol/HA
Fit Quality
-5.90
FQ (Leeson)
HAC
35
heavy atoms
MW
468
Da
LogP
4.80
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 22.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 9
Severe clashes 1
| Final rank | 57.08338744321126 | Score | -20.477 |
|---|---|---|---|
| Inter norm | -0.65482 | Intra norm | 0.0697631 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.0 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 668 | 5.739138754078333 | -0.376976 | -14.7741 | 1 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 905 | 6.541144283089206 | -0.536868 | -18.0955 | 1 | 14 | 10 | 0.48 | 0.20 | - | no | Open |
| 907 | 8.180495457678202 | -0.663834 | -10.2521 | 1 | 20 | 15 | 0.71 | 0.00 | - | no | Open |
| 908 | 57.08338744321126 | -0.65482 | -20.477 | 1 | 18 | 15 | 0.71 | 0.00 | - | yes | Current |
| 669 | 58.515780683861706 | -0.621667 | -16.1221 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 670 | 58.71988055052675 | -0.44832 | -7.68554 | 2 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 906 | 58.934037382693504 | -0.646195 | -5.64223 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 671 | 60.58072012923604 | -0.573884 | -13.9826 | 3 | 13 | 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
-20.477kcal/mol
Ligand efficiency (LE)
-0.5851kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.901
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
467.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.80
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
70.75kcal/mol
Minimised FF energy
47.86kcal/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.