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 (-0.626 kcal/mol/HA)
✓ Good fit quality (FQ -6.37)
✗ Very high strain energy (35.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.550
kcal/mol
LE
-0.626
kcal/mol/HA
Fit Quality
-6.37
FQ (Leeson)
HAC
36
heavy atoms
MW
489
Da
LogP
2.06
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 35.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 0
| Final rank | 5.744689911396554 | Score | -22.5503 |
|---|---|---|---|
| Inter norm | -0.648348 | Intra norm | 0.0219494 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 34.6 | ||
| Residues | 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:THR57;A:VAL116 | ||
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 | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1493 | 4.436227231282095 | -0.69089 | -25.5895 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1477 | 4.6014129751987625 | -0.660838 | -22.7681 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1495 | 4.662853712023105 | -0.606409 | -23.1152 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1487 | 4.885390810668738 | -0.615988 | -21.32 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1470 | 5.125298776994811 | -0.639317 | -21.7068 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1480 | 5.2195099021393245 | -0.58901 | -20.786 | 0 | 17 | 15 | 0.71 | 0.00 | - | no | Open |
| 1482 | 5.229026063789104 | -0.609474 | -19.0643 | 0 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 1489 | 5.744689911396554 | -0.648348 | -22.5503 | 1 | 17 | 15 | 0.71 | 0.20 | - | no | Current |
| 1490 | 5.792566717545938 | -0.600301 | -23.0593 | 0 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 1472 | 5.81085638361404 | -0.687729 | -23.5496 | 1 | 18 | 17 | 0.81 | 0.20 | - | no | Open |
| 1496 | 6.032172607963344 | -0.534558 | -19.6404 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1481 | 6.972896016620622 | -0.710599 | -21.7006 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1486 | 55.06858250933098 | -0.594794 | -17.609 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1478 | 6.247720023293538 | -0.707476 | -20.7339 | 1 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1469 | 6.664881426753806 | -0.5965 | -19.7656 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1483 | 9.729741189547976 | -0.557839 | -17.1565 | 1 | 17 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1479 | 55.381965180018014 | -0.663129 | -23.4074 | 1 | 17 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1494 | 55.49501787708691 | -0.639752 | -18.2612 | 0 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1485 | 56.22822988942302 | -0.641435 | -19.3369 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1474 | 56.58695063875411 | -0.691658 | -24.7988 | 1 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1488 | 56.75211749384185 | -0.620956 | -24.7199 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1473 | 57.317364973581775 | -0.574226 | -18.2593 | 1 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1471 | 57.48824315941614 | -0.678132 | -24.7077 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1492 | 57.89452978962589 | -0.772931 | -19.0049 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1475 | 57.91227650358714 | -0.638687 | -20.0354 | 3 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1491 | 59.73448931696643 | -0.655337 | -14.4505 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1484 | 59.82543377216085 | -0.521391 | -17.0973 | 1 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1476 | 60.553477368626375 | -0.599194 | -19.4365 | 3 | 20 | 17 | 0.81 | 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
-22.550kcal/mol
Ligand efficiency (LE)
-0.6264kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.367
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
488.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.06
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
211.55kcal/mol
Minimised FF energy
176.37kcal/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.