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 (-0.512 kcal/mol/HA)
✓ Good fit quality (FQ -5.08)
✗ High strain energy (18.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-16.898
kcal/mol
LE
-0.512
kcal/mol/HA
Fit Quality
-5.08
FQ (Leeson)
HAC
33
heavy atoms
MW
439
Da
LogP
3.62
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 18.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 13
Severe clashes 4
| Final rank | 60.941843825816235 | Score | -16.8977 |
|---|---|---|---|
| Inter norm | -0.603744 | Intra norm | 0.0916916 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 14 clashes; 4 protein clashes | ||
| Residues | A:ALA10;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:SER60;A:THR137;A:THR57;A:TYR34;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 | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 842 | 3.244663543970422 | -0.830782 | -25.5695 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 843 | 3.9716450644257937 | -0.602177 | -21.2187 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 855 | 4.228151912257277 | -0.668633 | -21.6793 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 844 | 4.231454233503447 | -0.637655 | -18.9293 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 859 | 6.397184146097294 | -0.61369 | -17.1844 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 856 | 6.194446841223732 | -0.629808 | -19.3215 | 0 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 846 | 55.01466089829432 | -0.613771 | -18.4281 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 840 | 56.014500788772395 | -0.643114 | -19.5863 | 1 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 858 | 56.17928323408615 | -0.710228 | -19.0317 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 854 | 56.48862410180873 | -0.815972 | -23.5671 | 0 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 841 | 57.45607848452701 | -0.690329 | -20.756 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 857 | 57.5816224227864 | -0.545341 | -16.1038 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 839 | 57.582558502749784 | -0.581752 | -17.1304 | 0 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 845 | 60.16033335101251 | -0.621729 | -17.1029 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 860 | 60.907121950409405 | -0.571001 | -18.3116 | 1 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 853 | 60.941843825816235 | -0.603744 | -16.8977 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-16.898kcal/mol
Ligand efficiency (LE)
-0.5121kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.080
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
438.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.62
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
135.70kcal/mol
Minimised FF energy
117.66kcal/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.