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 (-0.713 kcal/mol/HA)
✓ Good fit quality (FQ -7.19)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (21.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.941
kcal/mol
LE
-0.713
kcal/mol/HA
Fit Quality
-7.19
FQ (Leeson)
HAC
35
heavy atoms
MW
487
Da
LogP
5.51
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 21.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 4
Severe clashes 1
| Final rank | 5.8867393701049355 | Score | -24.941 |
|---|---|---|---|
| Inter norm | -0.735911 | Intra norm | 0.02331 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 23.6 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2113 | 4.137217217403958 | -0.713732 | -26.6264 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2243 | 4.234857591862502 | -0.482362 | -16.2628 | 1 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2955 | 6.1257276803873175 | -0.658548 | -22.1906 | 0 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 2957 | 6.441891096023301 | -0.712918 | -20.9935 | 2 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 2954 | 5.8867393701049355 | -0.735911 | -24.941 | 3 | 19 | 16 | 0.76 | 0.20 | - | yes | Current |
| 2245 | 7.550206488346528 | -0.494291 | -13.4785 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2115 | 8.09899466454249 | -0.546997 | -14.7491 | 0 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2114 | 8.81048763444712 | -0.577278 | -18.3611 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2242 | 9.40247509988798 | -0.593454 | -21.4676 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2112 | 58.31261944822211 | -0.768703 | -21.9367 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2244 | 59.909498737945356 | -0.500997 | -16.9521 | 1 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2956 | 60.071026392726424 | -0.683727 | -23.8189 | 2 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.941kcal/mol
Ligand efficiency (LE)
-0.7126kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.188
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
486.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.51
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
10.27kcal/mol
Minimised FF energy
-11.60kcal/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.