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 (-0.804 kcal/mol/HA)
✓ Good fit quality (FQ -7.50)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (20.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.705
kcal/mol
LE
-0.804
kcal/mol/HA
Fit Quality
-7.50
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
2.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 11
Severe clashes 1
| Final rank | 6.847633951604432 | Score | -21.7054 |
|---|---|---|---|
| Inter norm | -0.84601 | Intra norm | 0.0420403 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.1 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TRP49;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2196 | 4.401454141991787 | -0.911115 | -24.7104 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 763 | 4.490952126046336 | -0.978913 | -25.6036 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 981 | 4.538083675123189 | -0.949188 | -25.7417 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1173 | 4.88979349057408 | -0.794891 | -20.0349 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 764 | 5.164660437847951 | -0.92383 | -27.2819 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2293 | 5.44923401119505 | -1.02989 | -28.829 | 5 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 2942 | 5.593205757207095 | -0.817706 | -23.7795 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2287 | 6.491025699883622 | -1.00753 | -25.2835 | 4 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 2288 | 6.799279618171094 | -0.985153 | -25.4336 | 4 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 3055 | 7.42570757071298 | -0.85342 | -20.8828 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 941 | 7.640752617884985 | -0.906394 | -18.7308 | 3 | 16 | 14 | 0.67 | 0.00 | - | no | Open |
| 2197 | 5.5978330519992845 | -1.02017 | -30.3462 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 761 | 5.651085540852172 | -0.914674 | -26.1067 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1170 | 6.080841616102439 | -0.912525 | -25.5206 | 4 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 940 | 6.847633951604432 | -0.84601 | -21.7054 | 4 | 17 | 14 | 0.67 | 0.00 | - | yes | Current |
| 2292 | 6.886980849789611 | -0.999299 | -28.5698 | 7 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 760 | 7.052349527283688 | -0.721594 | -18.6732 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2198 | 7.123596318022907 | -0.820373 | -23.718 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 983 | 7.681355502731178 | -1.00335 | -27.6272 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 762 | 7.860886642252729 | -0.933232 | -23.1013 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2291 | 8.61863832678344 | -1.10356 | -28.0126 | 4 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2290 | 8.758527417845865 | -1.06328 | -26.4379 | 4 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 765 | 8.910632361468362 | -0.596032 | -13.6576 | 1 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 982 | 9.013581327572174 | -1.0563 | -30.5291 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1171 | 9.18620586334667 | -0.860303 | -23.0208 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2943 | 9.187240479290413 | -0.880365 | -23.9077 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 980 | 9.997205325532969 | -0.965311 | -25.4934 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1172 | 10.303138099351521 | -0.986167 | -29.4161 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2289 | 10.603271047113656 | -0.980236 | -26.1635 | 7 | 12 | 0 | 0.00 | 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
-21.705kcal/mol
Ligand efficiency (LE)
-0.8039kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.500
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.03
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-11.97kcal/mol
Minimised FF energy
-32.89kcal/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.