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 (-0.917 kcal/mol/HA)
✓ Good fit quality (FQ -8.45)
✗ Very high strain energy (22.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.850
kcal/mol
LE
-0.917
kcal/mol/HA
Fit Quality
-8.45
FQ (Leeson)
HAC
26
heavy atoms
MW
361
Da
LogP
5.28
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 22.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 14
Severe clashes 2
| Final rank | 9.365242317841728 | Score | -23.8497 |
|---|---|---|---|
| Inter norm | -0.879831 | Intra norm | -0.0374638 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 22.8 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.81 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2556 | 2.56005718758619 | -0.892981 | -25.0544 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2299 | 2.631614367521299 | -1.06346 | -29.3292 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2554 | 2.7078098932547885 | -0.85633 | -21.7921 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2392 | 3.4007757905046723 | -0.89664 | -22.5064 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2860 | 3.459434025282788 | -0.586227 | -17.2719 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2297 | 3.864243300287797 | -1.0745 | -27.8525 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 3260 | 4.208806845415883 | -1.06066 | -27.9908 | 1 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 3264 | 4.23041207454424 | -1.0365 | -26.874 | 1 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 2301 | 4.653312728446953 | -1.11181 | -27.0313 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2555 | 5.202364879127718 | -0.730112 | -18.8269 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2861 | 5.22955659252202 | -0.690301 | -13.1113 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2394 | 5.375966602034466 | -0.789683 | -21.5239 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2858 | 5.610705689186814 | -0.661211 | -16.1929 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2557 | 6.002580860391582 | -0.878923 | -18.3346 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3265 | 4.688739833711961 | -0.809414 | -18.7293 | 1 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 3262 | 4.8431868433061736 | -0.946792 | -24.4373 | 2 | 17 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2859 | 5.814987639708491 | -0.668481 | -16.7205 | 2 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2395 | 5.956897104524552 | -0.856747 | -16.9129 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2393 | 5.972392960267089 | -0.988006 | -21.2129 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3263 | 8.058799273594556 | -0.797034 | -18.7622 | 1 | 19 | 18 | 0.86 | 0.20 | - | yes | Open |
| 3261 | 9.365242317841728 | -0.879831 | -23.8497 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Current |
| 2302 | 10.056273785360728 | -1.34771 | -27.9477 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2298 | 10.706812236978191 | -1.34102 | -29.1209 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2300 | 14.113166681221848 | -1.25256 | -26.7006 | 2 | 17 | 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
-23.850kcal/mol
Ligand efficiency (LE)
-0.9173kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.451
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
360.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.28
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
78.26kcal/mol
Minimised FF energy
55.62kcal/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.