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 (-1.036 kcal/mol/HA)
✓ Good fit quality (FQ -9.66)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (33.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.962
kcal/mol
LE
-1.036
kcal/mol/HA
Fit Quality
-9.66
FQ (Leeson)
HAC
27
heavy atoms
MW
383
Da
LogP
1.19
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 33.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 11
π–π 1
Clashes 5
Severe clashes 0
| Final rank | 4.198712269445888 | Score | -27.9623 |
|---|---|---|---|
| Inter norm | -1.00925 | Intra norm | -0.0263919 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 35.1 | ||
| Residues | A:ALA10;A:ASP22;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2173 | 3.8345008776306306 | -0.937733 | -26.8154 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2084 | 4.198712269445888 | -1.00925 | -27.9623 | 4 | 17 | 14 | 0.67 | 0.60 | - | no | Current |
| 1064 | 4.226444352922489 | -0.949988 | -21.439 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1321 | 4.463774663390536 | -0.745014 | -17.1304 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1581 | 4.764200594088818 | -0.761878 | -19.574 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2172 | 5.292143248216333 | -1.03355 | -25.1287 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 752 | 7.178404730818723 | -1.12639 | -29.0563 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1322 | 5.9536044379003865 | -0.739406 | -18.7461 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2171 | 7.316161169363361 | -0.998196 | -27.7984 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1065 | 7.516959271657992 | -1.0482 | -25.1368 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2174 | 7.548052921400164 | -1.00177 | -28.0737 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1320 | 9.439912653943008 | -0.883222 | -24.6464 | 5 | 14 | 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
-27.962kcal/mol
Ligand efficiency (LE)
-1.0356kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.662
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
383.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.19
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
160.24kcal/mol
Minimised FF energy
126.52kcal/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.