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 (-0.497 kcal/mol/HA)
✓ Good fit quality (FQ -4.98)
✗ Very high strain energy (79.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-16.913
kcal/mol
LE
-0.497
kcal/mol/HA
Fit Quality
-4.98
FQ (Leeson)
HAC
34
heavy atoms
MW
458
Da
LogP
2.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 79.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 2
Severe clashes 0
| Final rank | 5.941232072190054 | Score | -16.9133 |
|---|---|---|---|
| Inter norm | -0.653889 | Intra norm | 0.15644 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 80.2 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1889 | 5.941232072190054 | -0.653889 | -16.9133 | 1 | 18 | 14 | 0.67 | 0.20 | - | no | Current |
| 1893 | 6.293968436080832 | -0.665763 | -21.2699 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 755 | 6.4389098311611 | -0.910539 | -23.9467 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1892 | 7.037379092237105 | -0.758403 | -25.9095 | 1 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 756 | 9.304039898740802 | -0.897508 | -26.7825 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 754 | 9.582377568419362 | -0.83118 | -24.4702 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1888 | 54.820022768434065 | -0.715126 | -22.7058 | 1 | 19 | 18 | 0.86 | 0.20 | - | yes | Open |
| 757 | 55.0167620659418 | -0.793948 | -25.8005 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1891 | 55.07199189602411 | -0.715341 | -22.2772 | 2 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 758 | 55.11195747090152 | -0.8265 | -27.3864 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 759 | 56.5538067791244 | -0.910616 | -25.7559 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1890 | 58.59615633900195 | -0.66757 | -19.8007 | 4 | 20 | 17 | 0.81 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-16.913kcal/mol
Ligand efficiency (LE)
-0.4975kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.977
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
457.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.03
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
79.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
273.31kcal/mol
Minimised FF energy
193.98kcal/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.