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 (-0.611 kcal/mol/HA)
✓ Good fit quality (FQ -6.21)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (29.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.992
kcal/mol
LE
-0.611
kcal/mol/HA
Fit Quality
-6.21
FQ (Leeson)
HAC
36
heavy atoms
MW
522
Da
LogP
3.27
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 15
Severe clashes 3
| Final rank | 11.436404437618762 | Score | -21.9922 |
|---|---|---|---|
| Inter norm | -0.827759 | Intra norm | 0.216864 |
| Top1000 | no | Excluded | yes |
| Contacts | 21 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 37.6 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;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 | 0.62 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2310 | 5.825908708628535 | -0.64971 | -18.6671 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 2308 | 6.626389575561139 | -0.764599 | -23.5345 | 2 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 3152 | 6.870321733375402 | -0.557739 | -19.7623 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1319 | 8.116023195184516 | -0.600381 | -17.4612 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1112 | 8.958969797044404 | -0.679215 | -21.5065 | 10 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1111 | 9.154012993422636 | -0.790874 | -21.8518 | 9 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 1320 | 7.144697201093516 | -0.66438 | -23.2682 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2311 | 10.696089840028915 | -0.783533 | -24.9492 | 5 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 3154 | 11.19188595623392 | -0.601709 | -14.8051 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2309 | 11.436404437618762 | -0.827759 | -21.9922 | 5 | 21 | 16 | 0.76 | 0.40 | - | yes | Current |
| 3153 | 12.604935622414184 | -0.482364 | -5.50888 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3155 | 13.136139902746507 | -0.680116 | -24.0446 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1110 | 13.494986240004152 | -0.778033 | -22.8904 | 12 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1113 | 13.996316682324466 | -0.935175 | -30.3559 | 12 | 21 | 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
-21.992kcal/mol
Ligand efficiency (LE)
-0.6109kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.209
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
522.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.27
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
140.83kcal/mol
Minimised FF energy
111.63kcal/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.