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 (-0.723 kcal/mol/HA)
✓ Good fit quality (FQ -7.46)
✗ Very high strain energy (37.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.489
kcal/mol
LE
-0.723
kcal/mol/HA
Fit Quality
-7.46
FQ (Leeson)
HAC
38
heavy atoms
MW
507
Da
LogP
3.89
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 37.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 4
Severe clashes 0
| Final rank | 5.560534728314991 | Score | -27.4889 |
|---|---|---|---|
| Inter norm | -0.740588 | Intra norm | 0.0171961 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 2 |
| Artifact reason | geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 42.1 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 158 | 5.354508440677042 | -0.655116 | -23.32 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 230 | 5.560534728314991 | -0.740588 | -27.4889 | 2 | 21 | 17 | 0.81 | 0.00 | - | no | Current |
| 168 | 5.917092291574864 | -0.851611 | -31.7023 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 170 | 9.272759406378022 | -0.810912 | -29.3265 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 187 | 10.382193694125345 | -0.866971 | -24.8948 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 231 | 7.644149737780507 | -0.724795 | -25.3534 | 1 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 188 | 7.816993661109642 | -0.946794 | -33.107 | 12 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 159 | 8.145814525409154 | -0.607126 | -22.0738 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 189 | 10.02774065723656 | -0.839379 | -29.3354 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 160 | 10.311097537481704 | -0.51022 | -21.2969 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 169 | 10.553100865605575 | -0.85533 | -28.6024 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 232 | 10.808934482346375 | -0.740547 | -26.5086 | 2 | 19 | 16 | 0.76 | 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
-27.489kcal/mol
Ligand efficiency (LE)
-0.7234kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.458
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
506.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.89
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
84.88kcal/mol
Minimised FF energy
47.06kcal/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.