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 (-0.955 kcal/mol/HA)
✓ Good fit quality (FQ -9.21)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (54.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.650
kcal/mol
LE
-0.955
kcal/mol/HA
Fit Quality
-9.21
FQ (Leeson)
HAC
30
heavy atoms
MW
458
Da
LogP
2.66
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 54.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 11
Severe clashes 0
| Final rank | 7.098387350979841 | Score | -28.6497 |
|---|---|---|---|
| Inter norm | -0.867806 | Intra norm | -0.0871834 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 48.4 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;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 | 12 | Native recall | 0.57 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2085 | 3.7455999172086187 | -0.910863 | -24.5258 | 3 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 2087 | 4.9305657277534 | -0.929606 | -25.0038 | 5 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 2177 | 5.746147205921879 | -0.914004 | -26.8537 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2175 | 6.391428284754564 | -0.852881 | -26.065 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2088 | 7.098387350979841 | -0.867806 | -28.6497 | 4 | 14 | 12 | 0.57 | 0.20 | - | no | Current |
| 2176 | 5.320168698013479 | -0.874951 | -24.4856 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2178 | 6.444099753091593 | -0.905993 | -28.7764 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2086 | 11.452162562313429 | -0.929261 | -26.8997 | 8 | 20 | 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
-28.650kcal/mol
Ligand efficiency (LE)
-0.9550kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.212
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
457.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.66
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
54.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.10kcal/mol
Minimised FF energy
18.61kcal/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.