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 (-0.561 kcal/mol/HA)
✓ Good fit quality (FQ -5.70)
✗ Very high strain energy (25.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.191
kcal/mol
LE
-0.561
kcal/mol/HA
Fit Quality
-5.70
FQ (Leeson)
HAC
36
heavy atoms
MW
489
Da
LogP
1.10
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 25.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 10
Severe clashes 1
| Final rank | 7.772985151033798 | Score | -20.1914 |
|---|---|---|---|
| Inter norm | -0.573989 | Intra norm | 0.0131177 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.2 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;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 | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1163 | 5.238233420538082 | -0.641405 | -21.7617 | 0 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1164 | 5.267648383332749 | -0.48833 | -17.9631 | 0 | 17 | 12 | 0.57 | 0.00 | - | no | Open |
| 1161 | 5.747694399897171 | -0.558402 | -21.4537 | 1 | 17 | 12 | 0.57 | 0.20 | - | no | Open |
| 1166 | 56.315545357638825 | -0.585975 | -18.754 | 1 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1173 | 6.367073013347798 | -0.632346 | -21.137 | 1 | 17 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1169 | 7.772985151033798 | -0.573989 | -20.1914 | 1 | 18 | 14 | 0.67 | 0.20 | - | yes | Current |
| 1171 | 7.819936525606357 | -0.499781 | -18.6799 | 1 | 14 | 10 | 0.48 | 0.20 | - | yes | Open |
| 1167 | 56.49406574990848 | -0.57168 | -21.0012 | 1 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1175 | 57.5762614454763 | -0.5743 | -18.4711 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1168 | 58.00377972003193 | -0.502693 | -17.6686 | 1 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1165 | 58.3186060090204 | -0.537721 | -19.284 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1176 | 58.75305555874432 | -0.506732 | -17.3878 | 1 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1174 | 60.06316690010052 | -0.564866 | -20.5945 | 1 | 23 | 19 | 0.90 | 0.20 | - | yes | Open |
| 1172 | 61.02729570800547 | -0.512219 | -19.7931 | 0 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1170 | 61.608431993515275 | -0.69696 | -22.7832 | 1 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1162 | 62.050363214113766 | -0.738821 | -21.3959 | 1 | 22 | 19 | 0.90 | 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
-20.191kcal/mol
Ligand efficiency (LE)
-0.5609kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.701
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
488.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.10
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
199.22kcal/mol
Minimised FF energy
173.44kcal/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.