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 (-0.903 kcal/mol/HA)
✓ Good fit quality (FQ -9.04)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (40.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-30.715
kcal/mol
LE
-0.903
kcal/mol/HA
Fit Quality
-9.04
FQ (Leeson)
HAC
34
heavy atoms
MW
483
Da
LogP
5.37
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 40.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 24
π–π 1
Clashes 13
Severe clashes 0
| Final rank | 7.101960946007024 | Score | -30.7153 |
|---|---|---|---|
| Inter norm | -0.801899 | Intra norm | -0.101491 |
| Top1000 | no | Excluded | no |
| Contacts | 22 | H-bonds | 8 |
| Artifact reason | geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 40.6 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL136;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.59 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1905 | 5.104866815228245 | -0.710523 | -26.0124 | 2 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1907 | 6.175050330553141 | -0.635334 | -20.1282 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1987 | 6.493443960901055 | -0.667066 | -23.1803 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1909 | 7.101960946007024 | -0.801899 | -30.7153 | 8 | 22 | 16 | 0.76 | 0.40 | - | no | Current |
| 1993 | 7.441618172275733 | -0.683262 | -20.4478 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1988 | 7.755716690108713 | -0.790421 | -25.5478 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1906 | 55.04519385134802 | -0.670851 | -23.0018 | 3 | 18 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1991 | 56.49799754134236 | -0.645669 | -22.8663 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1910 | 56.752469651210745 | -0.629057 | -21.7106 | 9 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 1989 | 56.92236331963167 | -0.679926 | -24.5927 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1990 | 57.10592140478446 | -0.655981 | -21.2727 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1911 | 57.26577548493912 | -0.580617 | -21.0767 | 8 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 1908 | 58.39041328417018 | -0.612291 | -22.19 | 6 | 17 | 13 | 0.62 | 0.40 | - | yes | Open |
| 1992 | 58.52225989130012 | -0.647248 | -23.4862 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1986 | 58.95174772421978 | -0.812852 | -25.8237 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1904 | 60.214299205472514 | -0.626782 | -22.1073 | 9 | 19 | 14 | 0.67 | 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
-30.715kcal/mol
Ligand efficiency (LE)
-0.9034kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.039
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
482.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.37
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
40.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
67.76kcal/mol
Minimised FF energy
27.06kcal/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.