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 (-1.167 kcal/mol/HA)
✓ Good fit quality (FQ -10.46)
✗ Very high strain energy (29.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.014
kcal/mol
LE
-1.167
kcal/mol/HA
Fit Quality
-10.46
FQ (Leeson)
HAC
24
heavy atoms
MW
341
Da
LogP
2.23
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 29.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 19
π–π 1
Clashes 4
Severe clashes 0
| Final rank | 3.349190829421271 | Score | -28.0142 |
|---|---|---|---|
| Inter norm | -0.937615 | Intra norm | -0.229642 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 37.5 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.86 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 717 | 2.206333458912313 | -0.883699 | -23.8342 | 2 | 20 | 19 | 0.90 | 0.20 | - | no | Open |
| 719 | 2.811728024846724 | -1.02463 | -29.1846 | 2 | 17 | 17 | 0.81 | 0.40 | - | no | Open |
| 508 | 2.9713068037673374 | -1.05673 | -27.4014 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 718 | 3.349190829421271 | -0.937615 | -28.0142 | 2 | 18 | 18 | 0.86 | 0.20 | - | no | Current |
| 689 | 4.616306717670226 | -0.627171 | -16.5271 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 506 | 3.723413214037131 | -0.821855 | -24.6354 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 504 | 4.373848278576643 | -0.978027 | -26.1159 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 690 | 4.5895314355052665 | -0.65509 | -18.5286 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 509 | 4.877034484710657 | -0.99498 | -26.4576 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 687 | 5.000415142517421 | -0.843529 | -22.6019 | 5 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 505 | 5.2088665555536355 | -0.912245 | -26.7049 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 510 | 6.217204623503973 | -0.888423 | -25.0004 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 720 | 52.612234295974275 | -0.891941 | -25.538 | 3 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
| 688 | 54.426005414082425 | -0.738238 | -22.1628 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 511 | 55.81278002637568 | -0.977846 | -25.4141 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 507 | 57.55189034350466 | -0.935779 | -24.1095 | 4 | 15 | 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
-28.014kcal/mol
Ligand efficiency (LE)
-1.1673kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.461
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
341.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.23
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
36.82kcal/mol
Minimised FF energy
7.83kcal/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.