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 (-0.670 kcal/mol/HA)
✓ Good fit quality (FQ -6.71)
✗ Very high strain energy (26.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.794
kcal/mol
LE
-0.670
kcal/mol/HA
Fit Quality
-6.71
FQ (Leeson)
HAC
34
heavy atoms
MW
476
Da
LogP
3.33
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 2
| Final rank | 8.94593884201399 | Score | -22.7935 |
|---|---|---|---|
| Inter norm | -0.702023 | Intra norm | 0.031627 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 24.0 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3620 | 5.89986896379423 | -0.636156 | -22.6255 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2937 | 6.530132027936067 | -0.692884 | -22.7223 | 2 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 2319 | 7.030621033527575 | -0.497561 | -19.5874 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2031 | 7.40557271192198 | -0.76585 | -23.7729 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2032 | 7.725852488064335 | -0.670348 | -22.7887 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2321 | 7.821268715234604 | -0.56543 | -18.2181 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2033 | 7.999189299479124 | -0.631135 | -20.882 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2936 | 8.096065985138779 | -0.766298 | -27.4862 | 5 | 13 | 9 | 0.43 | 0.00 | - | yes | Open |
| 2320 | 8.200750362447923 | -0.626134 | -21.64 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2939 | 8.94593884201399 | -0.702023 | -22.7935 | 2 | 17 | 15 | 0.71 | 0.20 | - | yes | Current |
| 2324 | 9.303553988140843 | -0.570855 | -17.4139 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2325 | 9.343592717617241 | -0.463126 | -17.2285 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2322 | 9.681178854122189 | -0.568403 | -17.123 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3622 | 10.026083422237273 | -0.527151 | -19.0219 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3615 | 10.322010401358188 | -0.729279 | -25.6304 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3617 | 11.726370843992346 | -0.577184 | -21.338 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3618 | 12.200308078047255 | -0.603905 | -20.8763 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3621 | 12.280443159725175 | -0.586321 | -19.2892 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2030 | 58.47909839491048 | -0.692149 | -20.8623 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2938 | 58.979029685137704 | -0.732099 | -25.7756 | 3 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2318 | 60.764526617578326 | -0.774059 | -26.3588 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2323 | 61.06594495718608 | -0.494713 | -17.6419 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3619 | 62.965690083170685 | -0.596125 | -18.0105 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3616 | 63.3764129924983 | -0.692063 | -22.9968 | 5 | 15 | 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
-22.794kcal/mol
Ligand efficiency (LE)
-0.6704kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.708
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
475.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.33
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
123.88kcal/mol
Minimised FF energy
97.53kcal/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.