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 (-1.191 kcal/mol/HA)
✓ Good fit quality (FQ -10.16)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (41.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-25.009
kcal/mol
LE
-1.191
kcal/mol/HA
Fit Quality
-10.16
FQ (Leeson)
HAC
21
heavy atoms
MW
327
Da
LogP
0.46
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 41.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 3
Clashes 10
Severe clashes 1
| Final rank | 6.799887496444368 | Score | -25.0088 |
|---|---|---|---|
| Inter norm | -1.07651 | Intra norm | -0.114384 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.9 | ||
| Residues | A:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 16 | Native recall | 0.76 |
| Jaccard | 0.73 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.25 |
| H-bond same residue | 2 | Residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2823 | 2.8156329434342053 | -1.09337 | -24.9759 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2202 | 3.698263747816376 | -1.4266 | -30.2851 | 10 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 2824 | 3.798255560249272 | -1.1635 | -24.8543 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2825 | 4.264078415337873 | -1.17816 | -26.2298 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 733 | 4.690459879395728 | -1.04635 | -23.5582 | 5 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 735 | 5.985150580532946 | -1.07992 | -23.2762 | 7 | 17 | 16 | 0.76 | 0.50 | - | yes | Open |
| 734 | 6.265945315443796 | -1.07899 | -25.1573 | 9 | 17 | 16 | 0.76 | 0.25 | - | yes | Open |
| 736 | 6.799887496444368 | -1.07651 | -25.0088 | 7 | 17 | 16 | 0.76 | 0.25 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.009kcal/mol
Ligand efficiency (LE)
-1.1909kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.158
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
327.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.46
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
41.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
4.69kcal/mol
Minimised FF energy
-36.47kcal/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.