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.
✓ Good LE (-0.336 kcal/mol/HA)
✓ Good fit quality (FQ -3.44)
✗ Very high strain energy (43.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-12.423
kcal/mol
LE
-0.336
kcal/mol/HA
Fit Quality
-3.44
FQ (Leeson)
HAC
37
heavy atoms
MW
503
Da
LogP
3.55
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, strain 43.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 14
Severe clashes 2
| Final rank | 59.47571328518933 | Score | -12.423 |
|---|---|---|---|
| Inter norm | -0.640271 | Intra norm | 0.304513 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 16 clashes; 2 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;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 | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 934 | 5.714175303684214 | -0.520993 | -22.0692 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 983 | 6.001948200087243 | -0.531397 | -15.7109 | 0 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 982 | 6.048969640649861 | -0.605503 | -18.4659 | 0 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 935 | 6.308613515782232 | -0.612573 | -9.94959 | 1 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 933 | 6.430917900754016 | -0.608913 | -19.9225 | 0 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 987 | 6.596964411308516 | -0.52405 | -17.4064 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 844 | 6.7953357209973335 | -0.499576 | -18.0244 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 984 | 55.5094331727034 | -0.491341 | -18.4388 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 988 | 56.693896045523296 | -0.451477 | -14.8925 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 847 | 8.17390107682182 | -0.473904 | -18.3966 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 850 | 8.872585009217824 | -0.400548 | -11.237 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 986 | 55.54823485505166 | -0.51497 | -18.8299 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 939 | 56.00671264866666 | -0.678083 | -20.8636 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 938 | 56.73990426663171 | -0.511919 | -16.7323 | 2 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 848 | 56.98809164425711 | -0.461066 | -16.7865 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 843 | 57.077469356918265 | -0.524475 | -19.3396 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 985 | 57.15871418507726 | -0.583259 | -19.3905 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 937 | 57.52766835480887 | -0.600016 | -23.1786 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 989 | 58.63159274285868 | -0.409673 | -11.9534 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 936 | 58.71116536536261 | -0.532568 | -6.23727 | 2 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 846 | 58.76785596965463 | -0.571711 | -14.0693 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 845 | 59.465397819657376 | -0.602627 | -22.8192 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 940 | 59.47571328518933 | -0.640271 | -12.423 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Current |
| 849 | 60.47399658352584 | -0.465857 | -15.8619 | 2 | 14 | 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
-12.423kcal/mol
Ligand efficiency (LE)
-0.3358kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.437
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
502.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.55
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.91kcal/mol
Minimised FF energy
65.66kcal/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.