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.
✓ Acceptable LE (-0.251 kcal/mol/HA)
✓ Good fit quality (FQ -2.51)
✗ Very high strain energy (46.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-8.521
kcal/mol
LE
-0.251
kcal/mol/HA
Fit Quality
-2.51
FQ (Leeson)
HAC
34
heavy atoms
MW
460
Da
LogP
3.79
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, strain 46.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 2
| Final rank | 57.50080331761451 | Score | -8.5215 |
|---|---|---|---|
| Inter norm | -0.56157 | Intra norm | 0.310937 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 2 protein clashes | ||
| Residues | A:ASN65;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: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 | 15 | Native recall | 0.71 |
| Jaccard | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1208 | 4.808100268549026 | -0.632608 | -17.5226 | 1 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 1203 | 5.782094813244422 | -0.664597 | -18.4077 | 1 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 1201 | 6.294665013995307 | -0.478622 | -14.1552 | 0 | 15 | 11 | 0.52 | 0.00 | - | no | Open |
| 1207 | 55.80168776928476 | -0.606801 | -18.9253 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1204 | 56.70163258142252 | -0.601276 | -16.0492 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1205 | 57.50080331761451 | -0.56157 | -8.5215 | 1 | 18 | 15 | 0.71 | 0.20 | - | yes | Current |
| 1206 | 58.24729544618067 | -0.758321 | -11.304 | 2 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1202 | 58.32284558582931 | -0.649769 | -19.34 | 0 | 21 | 18 | 0.86 | 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
-8.521kcal/mol
Ligand efficiency (LE)
-0.2506kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-2.508
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
459.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.79
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
46.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
129.30kcal/mol
Minimised FF energy
83.15kcal/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.