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 (-0.492 kcal/mol/HA)
✓ Good fit quality (FQ -5.11)
✗ Very high strain energy (31.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.183
kcal/mol
LE
-0.492
kcal/mol/HA
Fit Quality
-5.11
FQ (Leeson)
HAC
39
heavy atoms
MW
531
Da
LogP
4.11
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 31.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 0
| Final rank | 7.281303791003399 | Score | -19.183 |
|---|---|---|---|
| Inter norm | -0.526363 | Intra norm | 0.0344921 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 34.3 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;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 | 12 | Native recall | 0.57 |
| Jaccard | 0.46 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1370 | 4.765886551530062 | -0.523436 | -21.0081 | 1 | 18 | 14 | 0.67 | 0.20 | - | no | Open |
| 1372 | 6.226081309524727 | -0.511944 | -16.9787 | 2 | 16 | 14 | 0.67 | 0.40 | - | no | Open |
| 1368 | 6.296058751636679 | -0.563822 | -21.9406 | 2 | 20 | 16 | 0.76 | 0.20 | - | no | Open |
| 1387 | 6.411560684491054 | -0.594414 | -17.048 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1381 | 7.281303791003399 | -0.526363 | -19.183 | 1 | 17 | 12 | 0.57 | 0.00 | - | no | Current |
| 1374 | 7.670953863438141 | -0.550142 | -21.8477 | 2 | 17 | 13 | 0.62 | 0.20 | - | no | Open |
| 1383 | 7.828975978072764 | -0.667518 | -24.814 | 2 | 20 | 18 | 0.86 | 0.20 | - | no | Open |
| 1369 | 55.70211697433274 | -0.633954 | -19.042 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 1367 | 56.07003755532901 | -0.652032 | -19.3531 | 2 | 21 | 17 | 0.81 | 0.40 | - | no | Open |
| 1386 | 57.147101198475546 | -0.596728 | -21.5384 | 1 | 22 | 17 | 0.81 | 0.00 | - | no | Open |
| 1377 | 7.650194825749702 | -0.492809 | -11.6811 | 2 | 17 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1378 | 8.295824225943422 | -0.525694 | -19.5619 | 1 | 16 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1371 | 56.65991246357008 | -0.612225 | -17.803 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1382 | 56.705837763892866 | -0.523874 | -19.4947 | 1 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1380 | 57.38860044386823 | -0.555725 | -17.9063 | 1 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1379 | 57.655204218643846 | -0.571147 | -18.8887 | 2 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1385 | 58.15012453245614 | -0.550204 | -15.4592 | 0 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1384 | 58.20942952447487 | -0.569138 | -14.816 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1388 | 58.33866835856201 | -0.61426 | -10.6892 | 2 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1376 | 58.72774940100178 | -0.503891 | -18.7494 | 4 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1373 | 59.1945088833253 | -0.47665 | -13.947 | 2 | 14 | 11 | 0.52 | 0.20 | - | yes | Open |
| 1375 | 59.293347221295754 | -0.626063 | -22.0344 | 2 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1366 | 59.78194489856707 | -0.56399 | -20.4851 | 2 | 18 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1365 | 62.56576200174947 | -0.53982 | -15.1926 | 2 | 19 | 15 | 0.71 | 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
-19.183kcal/mol
Ligand efficiency (LE)
-0.4919kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.105
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
530.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.11
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
134.21kcal/mol
Minimised FF energy
102.94kcal/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.