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 (-0.705 kcal/mol/HA)
✓ Good fit quality (FQ -6.80)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (23.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.161
kcal/mol
LE
-0.705
kcal/mol/HA
Fit Quality
-6.80
FQ (Leeson)
HAC
30
heavy atoms
MW
407
Da
LogP
1.94
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 23.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 2
Clashes 5
Severe clashes 1
| Final rank | 54.68960461403534 | Score | -21.1608 |
|---|---|---|---|
| Inter norm | -0.75136 | Intra norm | 0.0459988 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;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 | 0.73 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 958 | 5.798976725164451 | -0.778936 | -22.3813 | 2 | 22 | 18 | 0.86 | 0.20 | - | no | Open |
| 960 | 6.594980977941127 | -0.656126 | -16.1726 | 0 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 959 | 6.61226037131874 | -0.831269 | -23.3026 | 3 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 967 | 6.746750525454479 | -0.781101 | -21.6875 | 3 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 962 | 55.77870360534085 | -0.795812 | -21.2861 | 1 | 22 | 17 | 0.81 | 0.00 | - | no | Open |
| 961 | 57.279351072555016 | -0.741817 | -20.1043 | 4 | 19 | 19 | 0.90 | 0.60 | - | no | Open |
| 968 | 5.908926516681879 | -0.693847 | -16.3641 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 969 | 7.484170404420925 | -0.588497 | -16.1194 | 4 | 18 | 18 | 0.86 | 0.60 | - | yes | Open |
| 964 | 54.68960461403534 | -0.75136 | -21.1608 | 4 | 17 | 16 | 0.76 | 0.00 | - | yes | Current |
| 970 | 56.54340980308554 | -0.699692 | -20.0333 | 1 | 22 | 17 | 0.81 | 0.00 | - | yes | Open |
| 966 | 57.3481672315224 | -0.628937 | -15.5847 | 2 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 971 | 57.42761574747601 | -0.819548 | -21.3977 | 2 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 965 | 57.6752703816281 | -0.647898 | -12.8225 | 2 | 22 | 19 | 0.90 | 0.00 | - | yes | Open |
| 957 | 57.688887175413676 | -0.807646 | -23.7608 | 3 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 963 | 58.66277684609635 | -0.704479 | -19.6447 | 3 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 972 | 60.24090286475431 | -0.754098 | -18.6461 | 4 | 20 | 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
-21.161kcal/mol
Ligand efficiency (LE)
-0.7054kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.804
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
406.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.94
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
88.43kcal/mol
Minimised FF energy
64.62kcal/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.