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 (-0.666 kcal/mol/HA)
✓ Good fit quality (FQ -6.82)
✗ Very high strain energy (54.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.646
kcal/mol
LE
-0.666
kcal/mol/HA
Fit Quality
-6.82
FQ (Leeson)
HAC
37
heavy atoms
MW
496
Da
LogP
3.01
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 54.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 5
Severe clashes 0
| Final rank | 6.873124190646189 | Score | -24.6461 |
|---|---|---|---|
| Inter norm | -0.695817 | Intra norm | 0.029707 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 1 |
| Artifact reason | geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 55.3 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 733 | 5.055222150773577 | -0.739118 | -26.5211 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 745 | 5.375843873554705 | -0.666012 | -26.7132 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 742 | 5.412367154325793 | -0.684603 | -18.0164 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 753 | 5.672244631749802 | -0.641938 | -24.2542 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 741 | 5.944365449117049 | -0.647985 | -19.1738 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 746 | 6.116463099465139 | -0.601075 | -25.532 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 743 | 6.135719338048507 | -0.729853 | -26.8143 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 756 | 6.293183387382296 | -0.721061 | -29.3114 | 2 | 14 | 12 | 0.57 | 0.00 | - | no | Open |
| 749 | 6.583361142874363 | -0.718459 | -28.454 | 1 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 751 | 6.657832340087772 | -0.724408 | -27.0298 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 732 | 6.798701473728911 | -0.727402 | -22.3807 | 1 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 731 | 6.873124190646189 | -0.695817 | -24.6461 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Current |
| 748 | 7.001076559763854 | -0.658529 | -26.6758 | 2 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 327 | 7.0154060429700635 | -0.412866 | -11.6152 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 539 | 7.583104340691228 | -0.662156 | -19.598 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 740 | 7.7906750176752 | -0.638331 | -19.2618 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 330 | 8.13830786553122 | -0.284615 | -9.20947 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 542 | 8.28456516246071 | -0.574589 | -21.3313 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 754 | 8.30935986735237 | -0.641516 | -28.7092 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 750 | 8.48747499781867 | -0.650881 | -25.8966 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 752 | 55.8025526412649 | -0.749748 | -24.7285 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 735 | 7.75343195331093 | -0.743617 | -24.9413 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 734 | 8.064388656605804 | -0.673188 | -17.6561 | 1 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 738 | 9.113722165632222 | -0.739701 | -27.4729 | 2 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
| 541 | 9.147539801431252 | -0.562609 | -20.2124 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 755 | 9.509527302898046 | -0.635604 | -16.7201 | 1 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 736 | 9.826628313614366 | -0.800981 | -25.5375 | 1 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 329 | 9.892513973653447 | -0.691497 | -17.5451 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 739 | 10.876964291124517 | -0.673595 | -24.8894 | 1 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 324 | 12.094940289006843 | -0.525789 | -14.3441 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 325 | 12.567467433982564 | -0.679503 | -18.0868 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 326 | 13.212417045524774 | -0.35492 | 7.41593 | 3 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 744 | 56.93641830148738 | -0.639962 | -25.4764 | 1 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 747 | 57.698358513556705 | -0.666806 | -21.7519 | 1 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 737 | 57.82255668118601 | -0.778049 | -24.9242 | 1 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 328 | 61.210501616092344 | -0.432964 | -12.0606 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 540 | 62.43049320007665 | -0.600161 | -18.1731 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 323 | 63.891854853100575 | -0.243323 | -0.609683 | 5 | 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
-24.646kcal/mol
Ligand efficiency (LE)
-0.6661kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.820
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
495.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.01
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
54.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
142.62kcal/mol
Minimised FF energy
87.80kcal/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.