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 (-0.588 kcal/mol/HA)
✓ Good fit quality (FQ -5.83)
✗ Very high strain energy (21.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.399
kcal/mol
LE
-0.588
kcal/mol/HA
Fit Quality
-5.83
FQ (Leeson)
HAC
33
heavy atoms
MW
439
Da
LogP
4.29
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 21.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 13
Severe clashes 2
| Final rank | 9.368361205390803 | Score | -19.399 |
|---|---|---|---|
| Inter norm | -0.660811 | Intra norm | 0.0729611 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 20.5 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.71 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1802 | 3.4339895905948654 | -0.574805 | -17.4655 | 0 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 2449 | 4.3521975234024275 | -0.561199 | -16.5686 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2455 | 4.679297745838378 | -0.619509 | -14.5586 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2459 | 4.828542839782377 | -0.665434 | -21.2679 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2450 | 5.648781406735332 | -0.704225 | -22.4651 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1798 | 5.746315274095174 | -0.619005 | -17.6583 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 1797 | 6.277741716052776 | -0.595882 | -16.2447 | 0 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 2448 | 6.430162857886585 | -0.589536 | -18.9829 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2453 | 6.223099575948942 | -0.627356 | -20.3961 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1796 | 7.024380744926548 | -0.591997 | -18.0561 | 0 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1794 | 7.823568783746256 | -0.62023 | -17.2426 | 1 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1793 | 9.368361205390803 | -0.660811 | -19.399 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Current |
| 1803 | 54.262937486355746 | -0.59885 | -19.0444 | 0 | 12 | 8 | 0.38 | 0.00 | - | yes | Open |
| 1804 | 54.529252227502674 | -0.529255 | -16.9262 | 0 | 13 | 8 | 0.38 | 0.00 | - | yes | Open |
| 2451 | 55.42972898792858 | -0.598176 | -18.69 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2456 | 55.70079655823431 | -0.603543 | -19.4541 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2454 | 55.77966985274799 | -0.742144 | -24.6348 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2458 | 55.83791310590419 | -0.701678 | -21.9122 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2457 | 56.229606801785216 | -0.625787 | -20.2203 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1800 | 58.142769524621116 | -0.630786 | -18.8476 | 0 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1799 | 58.280097514264675 | -0.563727 | -15.788 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2452 | 58.39566148950695 | -0.664234 | -21.7638 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1801 | 58.72462418235783 | -0.748453 | -22.1195 | 1 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1795 | 59.411636037369945 | -0.746713 | -22.8906 | 1 | 23 | 19 | 0.90 | 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
-19.399kcal/mol
Ligand efficiency (LE)
-0.5878kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.833
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
438.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.29
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
107.02kcal/mol
Minimised FF energy
86.07kcal/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.