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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.881 kcal/mol/HA)
✓ Good fit quality (FQ -8.01)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (24.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.026
kcal/mol
LE
-0.881
kcal/mol/HA
Fit Quality
-8.01
FQ (Leeson)
HAC
25
heavy atoms
MW
357
Da
LogP
2.90
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 24.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 9
Severe clashes 3
| Final rank | 8.07766138806395 | Score | -22.0262 |
|---|---|---|---|
| Inter norm | -0.989112 | Intra norm | 0.108062 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 30.1 | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.50 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2795 | 2.2660476124848 | -0.849588 | -28.2168 | 2 | 17 | 17 | 0.81 | 0.20 | - | no | Open |
| 2787 | 2.7686084214056557 | -0.726013 | -20.8781 | 1 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 2791 | 3.0852186565550435 | -0.746411 | -21.2571 | 1 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 2799 | 3.6423888981391475 | -0.715481 | -19.2133 | 1 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 2784 | 5.664875720951194 | -1.07124 | -25.6713 | 5 | 19 | 14 | 0.67 | 0.20 | - | no | Open |
| 2780 | 5.845710497953044 | -1.13625 | -24.527 | 5 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2785 | 6.082021025673529 | -1.22007 | -29.2064 | 5 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2794 | 6.5196138084000985 | -0.733943 | -19.8468 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2793 | 6.604021659825673 | -1.08865 | -28.4149 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2783 | 7.439048407030739 | -0.849427 | -26.944 | 5 | 17 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2797 | 7.7792432135059455 | -1.08679 | -28.5021 | 5 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2788 | 8.07766138806395 | -0.989112 | -22.0262 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Current |
| 2789 | 8.760590011773214 | -0.96362 | -29.7912 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2781 | 9.063335533398318 | -1.12244 | -24.7856 | 4 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2798 | 9.331613059388962 | -0.746665 | -15.0511 | 8 | 15 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2792 | 56.72974551684928 | -1.01167 | -23.5353 | 5 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2786 | 58.05530380041594 | -0.749477 | -18.6166 | 4 | 13 | 8 | 0.38 | 0.20 | - | yes | Open |
| 2796 | 59.321703201143634 | -1.03177 | -23.363 | 6 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2782 | 60.07224491906326 | -0.968295 | -20.6998 | 5 | 16 | 10 | 0.48 | 0.20 | - | yes | Open |
| 2790 | 60.07321101467342 | -0.875478 | -22.5765 | 5 | 19 | 14 | 0.67 | 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
-22.026kcal/mol
Ligand efficiency (LE)
-0.8810kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.010
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
357.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.90
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.44kcal/mol
Minimised FF energy
49.04kcal/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.