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 (-0.867 kcal/mol/HA)
✓ Good fit quality (FQ -7.99)
✗ High strain energy (17.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.533
kcal/mol
LE
-0.867
kcal/mol/HA
Fit Quality
-7.99
FQ (Leeson)
HAC
26
heavy atoms
MW
362
Da
LogP
5.19
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 17.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 3
Clashes 12
Severe clashes 2
| Final rank | 8.727101054323805 | Score | -22.5331 |
|---|---|---|---|
| Inter norm | -0.933372 | Intra norm | 0.0667153 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.8 | ||
| Residues | A:ALA10;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3248 | 5.633988862191516 | -0.911925 | -23.9548 | 1 | 18 | 14 | 0.67 | 0.20 | - | no | Open |
| 2765 | 5.964406633404208 | -0.633199 | -15.3236 | 7 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2768 | 6.0638589157921725 | -0.745837 | -17.8865 | 4 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2767 | 6.774960579324483 | -0.900122 | -22.8247 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2766 | 5.888415266137783 | -0.675755 | -17.2578 | 2 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2770 | 7.324050078057624 | -0.781751 | -19.979 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3251 | 7.764661332364455 | -0.944857 | -23.0206 | 4 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2769 | 8.107082940287334 | -0.666123 | -17.4904 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3250 | 8.727101054323805 | -0.933372 | -22.5331 | 2 | 16 | 13 | 0.62 | 0.20 | - | yes | Current |
| 3249 | 9.010627289053046 | -0.91508 | -23.2618 | 1 | 17 | 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
-22.533kcal/mol
Ligand efficiency (LE)
-0.8667kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.985
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
361.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.19
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
79.82kcal/mol
Minimised FF energy
61.87kcal/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.