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 (-0.729 kcal/mol/HA)
✓ Good fit quality (FQ -7.10)
✓ Good H-bonds (5 bonds)
✗ High strain energy (15.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.598
kcal/mol
LE
-0.729
kcal/mol/HA
Fit Quality
-7.10
FQ (Leeson)
HAC
31
heavy atoms
MW
413
Da
LogP
3.60
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 15.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 15
Severe clashes 1
| Final rank | 58.134351248473855 | Score | -22.5979 |
|---|---|---|---|
| Inter norm | -0.784528 | Intra norm | 0.0555622 |
| Top1000 | no | Excluded | yes |
| Contacts | 22 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 14 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.72 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 781 | 1.9978372757940128 | -0.921145 | -29.4287 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 782 | 2.533596921911874 | -0.921748 | -28.2136 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1829 | 2.9931221083400477 | -0.873469 | -26.4052 | 2 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 788 | 3.1310886302867122 | -0.827098 | -24.257 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 780 | 3.265532504504202 | -0.798249 | -24.6308 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 777 | 3.441115744209105 | -0.917933 | -26.7073 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1826 | 3.9495757118785875 | -0.736786 | -21.4373 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1754 | 3.9792366438808005 | -0.859971 | -25.7778 | 4 | 21 | 17 | 0.81 | 0.20 | - | no | Open |
| 790 | 4.032057168531479 | -0.716963 | -19.9277 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1764 | 4.151625543660925 | -0.814627 | -23.905 | 4 | 23 | 19 | 0.90 | 0.20 | - | no | Open |
| 1825 | 4.279348915782772 | -0.943162 | -27.6313 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1828 | 4.3149360812991935 | -0.838278 | -24.1959 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1832 | 4.441553649801284 | -0.717861 | -17.2681 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1831 | 4.5193806884575345 | -0.808383 | -21.5215 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1760 | 4.560081776567226 | -0.77446 | -23.3611 | 3 | 20 | 13 | 0.62 | 0.00 | - | no | Open |
| 1757 | 5.052094466994591 | -0.860409 | -25.4476 | 3 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 800 | 5.084512171524913 | -0.674114 | -19.9778 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 793 | 5.1197876799294635 | -0.723476 | -23.7123 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 792 | 5.254857512701418 | -0.71046 | -20.4273 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1761 | 5.886489481651384 | -0.87057 | -24.2016 | 3 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 779 | 6.787311916397362 | -0.606165 | -19.4474 | 1 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 784 | 53.564558372931785 | -0.812979 | -20.6929 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 787 | 53.67680727428948 | -0.673438 | -18.8087 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 786 | 54.04677572997991 | -0.598996 | -12.801 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1830 | 54.67782436667223 | -0.812373 | -24.5115 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1827 | 54.847368800354936 | -0.807997 | -25.1286 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1758 | 54.855951870729356 | -0.702871 | -19.8238 | 2 | 17 | 14 | 0.67 | 0.40 | - | no | Open |
| 1834 | 54.92085665487603 | -0.791554 | -24.2396 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1759 | 55.096515544169954 | -0.799239 | -22.1817 | 3 | 23 | 20 | 0.95 | 0.20 | - | no | Open |
| 785 | 55.2603257181012 | -0.586427 | -19.2442 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1835 | 55.767703227778554 | -0.857885 | -23.904 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 788 | 5.550103358865793 | -0.656989 | -20.1125 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1749 | 5.794795397033865 | -0.826408 | -22.5046 | 2 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1751 | 6.032739456594864 | -0.692176 | -21.6605 | 2 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 799 | 6.1421893403205505 | -0.735646 | -21.7795 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1762 | 6.270614376062325 | -0.721161 | -21.4008 | 0 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 787 | 6.286651579049777 | -0.761916 | -23.8427 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 786 | 6.321310324299907 | -0.57075 | -16.3736 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1752 | 6.870864727145115 | -0.820167 | -23.14 | 4 | 21 | 18 | 0.86 | 0.20 | - | yes | Open |
| 797 | 6.999121706122124 | -0.736265 | -22.8481 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 783 | 54.8612058784458 | -0.79955 | -18.7703 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1833 | 55.01168245154693 | -0.853035 | -24.8836 | 3 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1753 | 55.20796225671282 | -0.885557 | -26.2468 | 2 | 21 | 18 | 0.86 | 0.20 | - | yes | Open |
| 791 | 55.64376892126219 | -0.614432 | -15.5825 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 789 | 55.793150629192446 | -0.632772 | -19.5833 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1756 | 55.966803159544554 | -0.753323 | -21.324 | 2 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 794 | 56.211674027946444 | -0.714784 | -18.7298 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 796 | 56.65950225656487 | -0.588662 | -17.2028 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1763 | 56.6831693708508 | -0.876576 | -26.8133 | 3 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1836 | 56.690371022616006 | -0.78629 | -22.4903 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 795 | 56.70899208371446 | -0.66242 | -19.9147 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1750 | 57.03817147908337 | -0.825966 | -24.1201 | 5 | 22 | 18 | 0.86 | 0.20 | - | yes | Open |
| 798 | 57.14024754636009 | -0.690992 | -20.6026 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1755 | 58.134351248473855 | -0.784528 | -22.5979 | 5 | 22 | 18 | 0.86 | 0.20 | - | yes | Current |
| 778 | 59.04010748253166 | -0.777604 | -20.5358 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 785 | 59.76803533828972 | -0.557906 | -15.8193 | 2 | 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
-22.598kcal/mol
Ligand efficiency (LE)
-0.7290kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.102
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
412.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.60
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
84.28kcal/mol
Minimised FF energy
68.64kcal/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.