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 (-0.617 kcal/mol/HA)
✓ Good fit quality (FQ -6.17)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (34.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.977
kcal/mol
LE
-0.617
kcal/mol/HA
Fit Quality
-6.17
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 34.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 1
| Final rank | 8.344115497757564 | Score | -20.9771 |
|---|---|---|---|
| Inter norm | -0.763447 | Intra norm | 0.146472 |
| Top1000 | no | Excluded | yes |
| Contacts | 21 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.5 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2388 | 6.225887896301151 | -0.788134 | -22.7827 | 8 | 20 | 17 | 0.81 | 0.40 | - | no | Open |
| 1764 | 6.660986771422163 | -0.48782 | -15.841 | 8 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1759 | 6.771654210097704 | -0.414479 | -9.67013 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1595 | 7.358184042088519 | -0.916306 | -26.3461 | 16 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2394 | 7.386600926998893 | -0.79876 | -26.1859 | 7 | 21 | 17 | 0.81 | 0.40 | - | no | Open |
| 2387 | 8.276387188362623 | -0.83565 | -21.416 | 7 | 19 | 15 | 0.71 | 0.40 | - | no | Open |
| 1600 | 8.336780738053376 | -0.79072 | -21.0205 | 15 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1440 | 9.534206646254606 | -0.614533 | -7.95098 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1760 | 6.952148708467232 | -0.479882 | -15.2539 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2390 | 7.445723507635106 | -0.827837 | -19.4001 | 6 | 19 | 16 | 0.76 | 0.40 | - | yes | Open |
| 2389 | 8.344115497757564 | -0.763447 | -20.9771 | 5 | 21 | 16 | 0.76 | 0.20 | - | yes | Current |
| 1762 | 8.538918241084044 | -0.558384 | -14.1675 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1763 | 8.791342135063829 | -0.475715 | -11.6905 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1601 | 9.076901524074982 | -0.645576 | -19.4414 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1761 | 9.360986313999227 | -0.452125 | -12.1525 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2392 | 9.563177061149863 | -0.868392 | -23.2635 | 8 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2393 | 9.943649441224709 | -0.751868 | -24.7977 | 4 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1441 | 9.975914538700424 | -0.671838 | -19.9977 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1598 | 10.049264276128934 | -0.736065 | -19.7876 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1765 | 10.330881803782699 | -0.513592 | -14.5163 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1594 | 10.452663750321937 | -0.729927 | -21.2467 | 15 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1445 | 10.504374405790966 | -0.590506 | -18.4791 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1442 | 11.032716948041136 | -0.628987 | -12.5065 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1596 | 11.47500837069508 | -0.691061 | -11.6416 | 15 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1443 | 12.039283495457042 | -0.662161 | -13.83 | 15 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1444 | 12.203339388523599 | -0.668535 | -19.3337 | 9 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2391 | 12.267238413773763 | -0.728663 | -9.70221 | 9 | 19 | 17 | 0.81 | 0.40 | - | yes | Open |
| 1599 | 14.710405393852902 | -0.668423 | -13.7543 | 15 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1597 | 15.30754198809234 | -0.734142 | -14.5199 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1439 | 15.412718999037857 | -0.645295 | -17.599 | 15 | 18 | 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
-20.977kcal/mol
Ligand efficiency (LE)
-0.6170kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.173
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.49
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
97.39kcal/mol
Minimised FF energy
62.88kcal/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.