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 (-0.797 kcal/mol/HA)
✓ Good fit quality (FQ -8.16)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (51.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-29.502
kcal/mol
LE
-0.797
kcal/mol/HA
Fit Quality
-8.16
FQ (Leeson)
HAC
37
heavy atoms
MW
498
Da
LogP
3.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 51.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 1
Clashes 4
Severe clashes 1
| Final rank | 8.316688574052177 | Score | -29.5024 |
|---|---|---|---|
| Inter norm | -0.71846 | Intra norm | -0.0789005 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 45.4 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.59 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 674 | 5.712532974578061 | -0.664117 | -24.2584 | 2 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 667 | 5.889457987289763 | -0.712018 | -24.6018 | 2 | 18 | 16 | 0.76 | 0.20 | - | no | Open |
| 672 | 6.80315285340529 | -0.608456 | -24.4709 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 671 | 7.039558356846049 | -0.675421 | -26.6397 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 666 | 7.263824635078564 | -0.672922 | -24.2195 | 2 | 18 | 17 | 0.81 | 0.20 | - | no | Open |
| 669 | 7.317241666080747 | -0.603811 | -24.261 | 2 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 673 | 7.549281850929168 | -0.580346 | -23.1294 | 1 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 664 | 7.967992684004035 | -0.726019 | -26.6771 | 1 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 675 | 8.316688574052177 | -0.71846 | -29.5024 | 3 | 14 | 13 | 0.62 | 0.20 | - | yes | Current |
| 665 | 8.52747055256722 | -0.664774 | -27.4773 | 2 | 14 | 13 | 0.62 | 0.00 | - | yes | Open |
| 670 | 55.633243473768076 | -0.72543 | -26.3871 | 2 | 18 | 16 | 0.76 | 0.40 | - | yes | Open |
| 668 | 57.683101743073884 | -0.678183 | -28.5951 | 1 | 15 | 13 | 0.62 | 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
-29.502kcal/mol
Ligand efficiency (LE)
-0.7974kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.163
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
497.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.03
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
51.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
66.25kcal/mol
Minimised FF energy
14.39kcal/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.