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 (-0.723 kcal/mol/HA)
✓ Good fit quality (FQ -7.11)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (29.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.140
kcal/mol
LE
-0.723
kcal/mol/HA
Fit Quality
-7.11
FQ (Leeson)
HAC
32
heavy atoms
MW
472
Da
LogP
2.92
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 29.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 5.643826742668904 | Score | -23.1405 |
|---|---|---|---|
| Inter norm | -0.756803 | Intra norm | 0.0336613 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 3 |
| Artifact reason | geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 39.7 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;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 | 19 | Native recall | 0.90 |
| Jaccard | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 686 | 3.8636435645982585 | -0.558014 | -15.0118 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1440 | 5.013146911977749 | -0.627313 | -18.0516 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2149 | 5.643826742668904 | -0.756803 | -23.1405 | 3 | 21 | 19 | 0.90 | 0.20 | - | no | Current |
| 2877 | 6.02391125351625 | -0.703452 | -21.7417 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1441 | 6.982806782901495 | -0.72501 | -21.6638 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1161 | 7.077551918685937 | -0.714817 | -21.65 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1438 | 5.747447978425801 | -0.658235 | -21.0303 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 685 | 6.94587080530459 | -0.710697 | -22.2272 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2152 | 6.963761198069725 | -0.769003 | -23.5564 | 2 | 19 | 18 | 0.86 | 0.20 | - | yes | Open |
| 2878 | 7.01569128594385 | -0.671527 | -19.241 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2880 | 7.165180414498079 | -0.681342 | -20.8783 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 687 | 7.985077160290161 | -0.74348 | -21.9397 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2879 | 8.515282131522623 | -0.675034 | -21.9498 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1439 | 9.640130107155777 | -0.636799 | -18.875 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 688 | 10.055902288309525 | -0.624041 | -13.8267 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2151 | 10.79504212846302 | -0.745943 | -24.2835 | 2 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1160 | 11.860095638966659 | -0.860388 | -25.3677 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2150 | 11.905416592150985 | -0.775532 | -24.8513 | 9 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.140kcal/mol
Ligand efficiency (LE)
-0.7231kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.111
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
471.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.92
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
6.41kcal/mol
Minimised FF energy
-22.70kcal/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.