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 (-0.623 kcal/mol/HA)
✓ Good fit quality (FQ -6.18)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (34.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.545
kcal/mol
LE
-0.623
kcal/mol/HA
Fit Quality
-6.18
FQ (Leeson)
HAC
33
heavy atoms
MW
477
Da
LogP
3.74
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 34.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 2
| Final rank | 57.31299053033203 | Score | -20.5448 |
|---|---|---|---|
| Inter norm | -0.692818 | Intra norm | 0.0702476 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 11 clashes; 2 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:THR57;A:TRP25;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 | 12 | Native recall | 0.57 |
| Jaccard | 0.46 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2682 | 5.654146219478126 | -0.773824 | -24.4003 | 5 | 19 | 18 | 0.86 | 0.20 | - | no | Open |
| 2681 | 5.824128004089001 | -0.551662 | -14.5978 | 3 | 18 | 15 | 0.71 | 0.40 | - | no | Open |
| 2683 | 7.054316582497092 | -0.65368 | -19.7796 | 6 | 19 | 16 | 0.76 | 0.80 | - | yes | Open |
| 2680 | 57.31299053033203 | -0.692818 | -20.5448 | 4 | 17 | 12 | 0.57 | 0.20 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.545kcal/mol
Ligand efficiency (LE)
-0.6226kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.177
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
477.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.74
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
96.33kcal/mol
Minimised FF energy
62.30kcal/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.