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 (-0.637 kcal/mol/HA)
✓ Good fit quality (FQ -6.42)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (31.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.287
kcal/mol
LE
-0.637
kcal/mol/HA
Fit Quality
-6.42
FQ (Leeson)
HAC
35
heavy atoms
MW
480
Da
LogP
1.45
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 31.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 0
| Final rank | 6.394843175325515 | Score | -22.2872 |
|---|---|---|---|
| Inter norm | -0.711297 | Intra norm | 0.0745193 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 3 |
| Artifact reason | geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 32.9 | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;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: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 | 17 | Native recall | 0.81 |
| Jaccard | 0.68 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 71 | 3.8380967824303305 | -1.05128 | -36.544 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 69 | 4.730767067765323 | -1.01484 | -29.5226 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 54 | 5.1923128629157365 | -0.722873 | -25.0494 | 12 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 70 | 5.26360611356286 | -1.04528 | -38.3918 | 9 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 55 | 6.366358367034772 | -0.782948 | -23.0382 | 8 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 61 | 6.394843175325515 | -0.711297 | -22.2872 | 3 | 21 | 17 | 0.81 | 0.20 | - | no | Current |
| 83 | 6.610935079220738 | -0.727966 | -21.56 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 81 | 6.692996863824275 | -0.650495 | -20.5848 | 11 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 43 | 8.082188569899184 | -0.698506 | -15.5277 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 82 | 6.464852845981596 | -0.723062 | -25.4146 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 60 | 6.839916997728094 | -0.720723 | -23.0257 | 6 | 21 | 16 | 0.76 | 0.40 | - | yes | Open |
| 53 | 10.264400783665268 | -0.759205 | -21.0091 | 9 | 20 | 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
-22.287kcal/mol
Ligand efficiency (LE)
-0.6368kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.423
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
479.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.45
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.93kcal/mol
Minimised FF energy
60.87kcal/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.