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 (-0.871 kcal/mol/HA)
✓ Good fit quality (FQ -8.13)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (26.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.524
kcal/mol
LE
-0.871
kcal/mol/HA
Fit Quality
-8.13
FQ (Leeson)
HAC
27
heavy atoms
MW
407
Da
LogP
2.60
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 26.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 8
Severe clashes 0
| Final rank | 4.546794366208219 | Score | -23.524 |
|---|---|---|---|
| Inter norm | -0.879443 | Intra norm | 0.00818468 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 29.4 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;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 | 15 | Native recall | 0.71 |
| Jaccard | 0.62 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 1 | Role recall | 0.25 |
| H-bond same residue | 1 | Residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1343 | 4.546794366208219 | -0.879443 | -23.524 | 3 | 18 | 15 | 0.71 | 0.25 | - | no | Current |
| 1388 | 5.042814871795821 | -0.879742 | -21.9737 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2266 | 6.508826567744284 | -0.867837 | -23.124 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1389 | 6.297081899867484 | -0.912927 | -19.3979 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2268 | 7.070180334326403 | -0.721471 | -14.0558 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1344 | 7.077699100799393 | -0.834338 | -20.2993 | 4 | 19 | 16 | 0.76 | 0.25 | - | yes | Open |
| 2267 | 7.226117355587411 | -0.897666 | -22.9011 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1341 | 8.33683162998868 | -0.83465 | -22.2641 | 3 | 17 | 15 | 0.71 | 0.25 | - | yes | Open |
| 1387 | 9.00956764042527 | -0.978156 | -25.2627 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1386 | 9.66095190869779 | -0.757261 | -15.0865 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1342 | 10.146221752029552 | -1.02513 | -28.033 | 7 | 18 | 15 | 0.71 | 0.25 | - | yes | Open |
| 2269 | 10.675903827247868 | -0.753075 | -18.8328 | 9 | 17 | 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
-23.524kcal/mol
Ligand efficiency (LE)
-0.8713kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.129
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
407.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.60
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
35.61kcal/mol
Minimised FF energy
9.39kcal/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.