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 (-0.724 kcal/mol/HA)
✓ Good fit quality (FQ -6.39)
✗ Very high strain energy (38.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-16.651
kcal/mol
LE
-0.724
kcal/mol/HA
Fit Quality
-6.39
FQ (Leeson)
HAC
23
heavy atoms
MW
328
Da
LogP
2.88
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 38.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 0
| Final rank | 4.4503856114985805 | Score | -16.6506 |
|---|---|---|---|
| Inter norm | -0.839846 | Intra norm | 0.115908 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 2 |
| Artifact reason | geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 35.7 | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TYR122;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 | 9 | Native recall | 0.43 |
| Jaccard | 0.38 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2523 | 3.729762112294257 | -0.897843 | -18.6811 | 2 | 14 | 14 | 0.67 | 0.00 | - | no | Open |
| 2521 | 4.4503856114985805 | -0.839846 | -16.6506 | 2 | 12 | 9 | 0.43 | 0.00 | - | no | Current |
| 2520 | 5.335262056321454 | -1.14504 | -29.5042 | 3 | 17 | 16 | 0.76 | 0.40 | - | no | Open |
| 2519 | 4.2572726577897235 | -1.27329 | -28.0401 | 4 | 14 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2517 | 5.329765757872361 | -0.972094 | -21.7654 | 3 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2526 | 5.375674253869642 | -1.03291 | -23.9634 | 2 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2525 | 5.9706404066571475 | -1.21239 | -24.1089 | 5 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2524 | 6.992506989180466 | -0.95742 | -21.7636 | 1 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2518 | 8.957866303279715 | -1.07495 | -27.7834 | 2 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2522 | 10.12363095438683 | -0.966963 | -21.2769 | 8 | 10 | 6 | 0.29 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-16.651kcal/mol
Ligand efficiency (LE)
-0.7239kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.389
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
328.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.88
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
84.80kcal/mol
Minimised FF energy
46.49kcal/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.