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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.680 kcal/mol/HA)
✓ Good fit quality (FQ -6.75)
✗ High strain energy (17.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.442
kcal/mol
LE
-0.680
kcal/mol/HA
Fit Quality
-6.75
FQ (Leeson)
HAC
33
heavy atoms
MW
468
Da
LogP
4.19
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 17.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 10
Severe clashes 0
| Final rank | 5.675978054170416 | Score | -22.4422 |
|---|---|---|---|
| Inter norm | -0.749573 | Intra norm | 0.0695078 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 20.9 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR137;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 | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 576 | 4.899166227216967 | -0.814986 | -23.9915 | 1 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 585 | 5.051291435012429 | -0.606897 | -20.4888 | 1 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 582 | 5.0678324087449 | -0.789528 | -26.2562 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 583 | 5.211303678384479 | -0.786735 | -26.4341 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 571 | 5.675978054170416 | -0.749573 | -22.4422 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Current |
| 575 | 6.509177088044854 | -0.749189 | -22.444 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 581 | 55.5472851665849 | -0.722467 | -23.9796 | 2 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 573 | 56.24336170495873 | -0.748887 | -24.6343 | 2 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 578 | 54.9835115075708 | -0.773782 | -23.0825 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 584 | 55.293739389465806 | -0.689029 | -23.9432 | 2 | 14 | 13 | 0.62 | 0.00 | - | yes | Open |
| 574 | 55.87361695408371 | -0.778508 | -25.4926 | 2 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 572 | 56.71683154578473 | -0.665379 | -23.9974 | 2 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 577 | 57.73266711400078 | -0.698289 | -24.0488 | 2 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 586 | 58.27048055040028 | -0.758645 | -23.331 | 2 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 579 | 58.40335435533965 | -0.718755 | -23.7303 | 2 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 580 | 61.606000420482786 | -0.742052 | -23.5076 | 5 | 20 | 18 | 0.86 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.442kcal/mol
Ligand efficiency (LE)
-0.6801kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.748
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
467.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.19
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
29.01kcal/mol
Minimised FF energy
11.69kcal/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.