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 (-0.496 kcal/mol/HA)
✓ Good fit quality (FQ -5.00)
✗ Very high strain energy (24.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.361
kcal/mol
LE
-0.496
kcal/mol/HA
Fit Quality
-5.00
FQ (Leeson)
HAC
35
heavy atoms
MW
477
Da
LogP
2.80
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 24.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 0
| Final rank | 55.424855903405 | Score | -17.3614 |
|---|---|---|---|
| Inter norm | -0.558437 | Intra norm | 0.0623974 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | geometry warning; 13 clashes; 10 protein contact clashes | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:TRP25;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.60 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1421 | 4.507450501626563 | -0.597193 | -16.8932 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1426 | 5.704592347039669 | -0.572579 | -8.02978 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1433 | 6.140176582882947 | -0.636588 | -20.8592 | 1 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 1434 | 6.236590408376431 | -0.515547 | -10.8775 | 2 | 19 | 15 | 0.71 | 0.20 | - | no | Open |
| 1422 | 6.293581608737499 | -0.528888 | -18.2267 | 0 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1425 | 55.424855903405 | -0.558437 | -17.3614 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Current |
| 1428 | 55.47899451594846 | -0.727061 | -15.9633 | 2 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 1424 | 56.78165473858708 | -0.532831 | -16.8104 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1432 | 8.044199703719837 | -0.56172 | -11.1879 | 2 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 1436 | 56.96879084411105 | -0.766017 | -16.0094 | 2 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1431 | 57.34162299909664 | -0.613912 | -19.4608 | 1 | 16 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1430 | 57.42239171600288 | -0.59804 | -20.3206 | 1 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1427 | 57.45506349585565 | -0.640829 | -22.6474 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1435 | 57.59561729741003 | -0.566975 | -17.8114 | 2 | 12 | 9 | 0.43 | 0.20 | - | yes | Open |
| 1429 | 57.91177452793163 | -0.499876 | -16.4034 | 0 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1423 | 58.272609059514394 | -0.587379 | -17.6569 | 0 | 22 | 20 | 0.95 | 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
-17.361kcal/mol
Ligand efficiency (LE)
-0.4960kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.003
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
476.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.80
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
126.77kcal/mol
Minimised FF energy
101.85kcal/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.