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 (-0.673 kcal/mol/HA)
✓ Good fit quality (FQ -6.84)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (38.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.217
kcal/mol
LE
-0.673
kcal/mol/HA
Fit Quality
-6.84
FQ (Leeson)
HAC
36
heavy atoms
MW
495
Da
LogP
3.93
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 38.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 2
Clashes 6
Severe clashes 1
| Final rank | 8.18994611129077 | Score | -24.2166 |
|---|---|---|---|
| Inter norm | -0.720747 | Intra norm | 0.0480629 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 42.2 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.62 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2047 | 5.815011951390822 | -0.624267 | -20.4672 | 2 | 19 | 17 | 0.81 | 0.20 | - | no | Open |
| 2041 | 6.055962523053429 | -0.736132 | -27.4874 | 2 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 2043 | 6.154285230508638 | -0.699471 | -25.7072 | 2 | 16 | 15 | 0.71 | 0.00 | - | no | Open |
| 2051 | 6.578795549608683 | -0.667284 | -23.7375 | 1 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 2040 | 7.7117901255440024 | -0.712051 | -25.9195 | 2 | 19 | 18 | 0.86 | 0.00 | - | no | Open |
| 2044 | 7.752201521242701 | -0.712395 | -22.1871 | 4 | 18 | 15 | 0.71 | 0.40 | - | no | Open |
| 2045 | 7.94727630540466 | -0.687767 | -22.1241 | 1 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2046 | 8.18994611129077 | -0.720747 | -24.2166 | 4 | 18 | 15 | 0.71 | 0.40 | - | yes | Current |
| 2049 | 8.466748715397468 | -0.743778 | -21.4378 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2050 | 9.189805690224468 | -0.763935 | -27.1425 | 5 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2048 | 10.028509887802475 | -0.640122 | -22.0859 | 4 | 13 | 11 | 0.52 | 0.20 | - | yes | Open |
| 2042 | 10.330671481356624 | -0.772941 | -28.692 | 4 | 20 | 17 | 0.81 | 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
-24.217kcal/mol
Ligand efficiency (LE)
-0.6727kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.837
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
494.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.93
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
142.85kcal/mol
Minimised FF energy
103.94kcal/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.