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 (-0.571 kcal/mol/HA)
✓ Good fit quality (FQ -5.96)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (73.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.826
kcal/mol
LE
-0.571
kcal/mol/HA
Fit Quality
-5.96
FQ (Leeson)
HAC
40
heavy atoms
MW
600
Da
LogP
5.35
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 73.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 10
Severe clashes 1
| Final rank | 11.842094196723728 | Score | -22.8259 |
|---|---|---|---|
| Inter norm | -0.556641 | Intra norm | -0.014007 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 73.9 | ||
| Residues | A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2538 | 8.003083200344426 | -0.666796 | -30.8424 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2536 | 8.437437849622983 | -0.556673 | -25.6625 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 3241 | 8.46520447055287 | -0.532882 | -20.8008 | 5 | 18 | 14 | 0.67 | 0.20 | - | no | Open |
| 3857 | 8.558213222643754 | -0.721445 | -29.1179 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2533 | 8.632065822882883 | -0.561726 | -16.4217 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2834 | 9.055137518484493 | -0.363995 | -15.8167 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2535 | 9.396798971624426 | -0.562936 | -18.7431 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3859 | 9.614270776832695 | -0.603368 | -25.8221 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2534 | 9.915457705189256 | -0.514385 | -20.6039 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 3238 | 10.629196938473772 | -0.660263 | -24.0087 | 4 | 20 | 16 | 0.76 | 0.20 | - | no | Open |
| 3244 | 10.92539016925786 | -0.537128 | -11.9947 | 2 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 2539 | 9.52815942786826 | -0.552126 | -17.2889 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2532 | 9.615744126318003 | -0.481673 | -22.4657 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2835 | 10.219254722759766 | -0.437208 | -15.5695 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2839 | 11.28855669180593 | -0.481317 | -16.1264 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2833 | 11.51776014409267 | -0.394523 | -12.7379 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3237 | 11.696324638842984 | -0.597916 | -21.0649 | 4 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 3862 | 11.703470114068287 | -0.388639 | -9.63917 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3858 | 11.714360369687443 | -0.407095 | -14.7117 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3240 | 11.842094196723728 | -0.556641 | -22.8259 | 5 | 19 | 16 | 0.76 | 0.20 | - | yes | Current |
| 3863 | 11.964607781403943 | -0.448127 | -20.6623 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2837 | 11.99639711123841 | -0.423874 | -7.74164 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3242 | 12.524835891285438 | -0.581925 | -22.737 | 4 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2832 | 12.907279260886336 | -0.410404 | -17.3483 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3861 | 13.785493187763784 | -0.594342 | -26.8524 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3860 | 13.880118234272192 | -0.479914 | -17.8501 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2838 | 14.012486292481311 | -0.452397 | -21.4487 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2836 | 14.457260165522928 | -0.41526 | -17.6637 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3864 | 14.607407259107656 | -0.527173 | -21.8525 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3243 | 15.093291639828413 | -0.549478 | -17.8469 | 6 | 18 | 11 | 0.52 | 0.40 | - | yes | Open |
| 2537 | 15.10055491919647 | -0.50444 | -13.9192 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3239 | 17.985371068956585 | -0.626506 | -25.519 | 6 | 23 | 16 | 0.76 | 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
-22.826kcal/mol
Ligand efficiency (LE)
-0.5706kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.960
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
40HA
Physicochemical properties
Molecular weight
600.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.35
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
73.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
148.59kcal/mol
Minimised FF energy
74.68kcal/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.