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 (-0.888 kcal/mol/HA)
✓ Good fit quality (FQ -8.48)
✗ Very high strain energy (24.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-25.764
kcal/mol
LE
-0.888
kcal/mol/HA
Fit Quality
-8.48
FQ (Leeson)
HAC
29
heavy atoms
MW
409
Da
LogP
3.65
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 24.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 0
| Final rank | 4.296770971904215 | Score | -25.7635 |
|---|---|---|---|
| Inter norm | -0.883123 | Intra norm | -0.00527319 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 30.9 | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:TYR34;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.52 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 3.3251036420755127 | -0.906528 | -29.5088 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1 | 4.141406995109392 | -1.08314 | -31.611 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1 | 4.264027414218005 | -0.68424 | -20.1382 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2 | 4.296770971904215 | -0.883123 | -25.7635 | 1 | 17 | 13 | 0.62 | 0.20 | - | no | Current |
| 1 | 4.547267273473343 | -0.975299 | -28.4082 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1 | 4.564811526341932 | -0.743299 | -21.2749 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1 | 4.605424146963149 | -1.05236 | -29.5551 | 6 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 1 | 5.264422702240426 | -0.938475 | -27.9713 | 2 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1 | 5.394435682618549 | -0.875528 | -26.8438 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2 | 5.790928348698166 | -0.691287 | -17.0459 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2 | 6.671495795077168 | -0.710854 | -21.2765 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2 | 6.748914709704543 | -0.989913 | -25.1312 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2 | 8.579256814021038 | -1.17383 | -32.9705 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2 | 11.678464002473296 | -0.829796 | -25.0241 | 4 | 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
-25.764kcal/mol
Ligand efficiency (LE)
-0.8884kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.480
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
408.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.65
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
83.08kcal/mol
Minimised FF energy
59.07kcal/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.