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 (-0.551 kcal/mol/HA)
✓ Good fit quality (FQ -5.68)
✗ Very high strain energy (24.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.945
kcal/mol
LE
-0.551
kcal/mol/HA
Fit Quality
-5.68
FQ (Leeson)
HAC
38
heavy atoms
MW
511
Da
LogP
5.13
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 24.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 7
Severe clashes 0
| Final rank | 6.475242923351383 | Score | -20.9446 |
|---|---|---|---|
| Inter norm | -0.55734 | Intra norm | 0.0061674 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 20 clashes; 7 protein contact clashes; high strain Δ 23.7 | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 12 | Native recall | 0.57 |
| Jaccard | 0.48 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1350 | 6.475242923351383 | -0.55734 | -20.9446 | 1 | 16 | 12 | 0.57 | 0.20 | - | no | Current |
| 1349 | 8.534255659213796 | -0.504542 | -15.3825 | 1 | 12 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1354 | 9.56921518112929 | -0.626347 | -17.2376 | 2 | 11 | 8 | 0.38 | 0.00 | - | yes | Open |
| 1352 | 58.55852533785665 | -0.608416 | -20.2596 | 1 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1356 | 58.71375533957277 | -0.680415 | -13.7661 | 1 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1355 | 59.065011899036655 | -0.702942 | -14.9799 | 1 | 20 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1351 | 59.61655755949574 | -0.649634 | -21.4059 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1353 | 60.54713115629271 | -0.604077 | -12.9676 | 2 | 20 | 18 | 0.86 | 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
-20.945kcal/mol
Ligand efficiency (LE)
-0.5512kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.682
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
510.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.13
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.39kcal/mol
Minimised FF energy
62.70kcal/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.