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 (-0.944 kcal/mol/HA)
✓ Good fit quality (FQ -8.70)
✗ Very high strain energy (23.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.543
kcal/mol
LE
-0.944
kcal/mol/HA
Fit Quality
-8.70
FQ (Leeson)
HAC
26
heavy atoms
MW
388
Da
LogP
2.69
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 23.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 4.296283153712543 | Score | -24.5432 |
|---|---|---|---|
| Inter norm | -0.968744 | Intra norm | 0.0247732 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 1 |
| Artifact reason | geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 24.0 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.77 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2969 | 4.137803645094924 | -0.93915 | -24.9209 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2242 | 4.296283153712543 | -0.968744 | -24.5432 | 1 | 18 | 17 | 0.81 | 0.20 | - | no | Current |
| 798 | 4.392766722590424 | -0.91132 | -23.537 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1547 | 4.921088716085349 | -0.737209 | -20.8922 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 796 | 4.99701273232448 | -0.973938 | -25.1331 | 1 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1549 | 5.59837508517362 | -0.772639 | -18.2719 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 799 | 6.085486100632919 | -0.929838 | -22.6506 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 797 | 6.127482688751314 | -0.953386 | -20.2311 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2330 | 6.189305179927231 | -1.01133 | -23.3342 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1548 | 6.277837426162495 | -0.737054 | -16.8973 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1551 | 6.547854085861548 | -0.792669 | -20.1687 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1202 | 6.8709869873533185 | -0.831671 | -24.7083 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2329 | 6.889240165523834 | -1.06772 | -28.147 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 795 | 5.668979836923617 | -0.988227 | -26.017 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 794 | 5.697140127009128 | -0.97135 | -24.7544 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1550 | 6.1154515945929795 | -0.696997 | -18.037 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2243 | 6.280150903613029 | -0.890273 | -22.9369 | 3 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1204 | 6.819337867252677 | -0.958722 | -24.8957 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1546 | 7.558494573215623 | -0.761754 | -18.7838 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1205 | 7.969771235561705 | -0.875692 | -23.7292 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1203 | 8.177415906660007 | -0.910363 | -22.6194 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2331 | 8.766428907609987 | -1.05787 | -25.1401 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2332 | 10.248451867163455 | -1.07259 | -25.1657 | 3 | 18 | 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
-24.543kcal/mol
Ligand efficiency (LE)
-0.9440kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.697
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
388.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.69
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
11.35kcal/mol
Minimised FF energy
-11.65kcal/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.