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 (-0.856 kcal/mol/HA)
✓ Good fit quality (FQ -8.17)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (55.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-24.829
kcal/mol
LE
-0.856
kcal/mol/HA
Fit Quality
-8.17
FQ (Leeson)
HAC
29
heavy atoms
MW
434
Da
LogP
2.66
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 55.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 4
Clashes 13
Severe clashes 0
| Final rank | 8.551485862305917 | Score | -24.8294 |
|---|---|---|---|
| Inter norm | -0.859526 | Intra norm | 0.0033381 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 60.9 | ||
| Residues | A:ALA34;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:THR86;A:TYR166;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 | 0.65 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.50 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1522 | 6.077153081704872 | -0.570691 | -15.2459 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 775 | 6.780725509257474 | -0.763705 | -21.6087 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 773 | 7.234636789597247 | -0.866466 | -24.6234 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2299 | 7.337268243542633 | -0.933728 | -27.318 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 772 | 7.533356747099689 | -0.810243 | -23.5505 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 959 | 8.551485862305917 | -0.859526 | -24.8294 | 4 | 17 | 15 | 0.71 | 0.50 | - | no | Current |
| 961 | 8.944243680337374 | -0.830023 | -24.4069 | 3 | 17 | 15 | 0.71 | 0.25 | - | no | Open |
| 958 | 9.288348351619724 | -0.832583 | -21.0199 | 5 | 17 | 15 | 0.71 | 0.50 | - | no | Open |
| 774 | 8.31909033934569 | -0.787048 | -24.7493 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1521 | 8.758434517595909 | -0.691866 | -19.5138 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 770 | 8.960850695797632 | -0.956826 | -26.5786 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2298 | 9.522546551421629 | -0.93625 | -27.0964 | 4 | 19 | 1 | 0.05 | 0.00 | - | yes | Open |
| 771 | 9.763341147940448 | -0.901756 | -23.9196 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1520 | 10.05211856012855 | -0.688802 | -19.7515 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2300 | 10.420028469361384 | -0.967058 | -25.9968 | 4 | 17 | 1 | 0.05 | 0.00 | - | yes | Open |
| 2301 | 10.483720617878864 | -0.919382 | -27.4097 | 4 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 962 | 12.71328158612714 | -0.692733 | -19.3747 | 7 | 16 | 14 | 0.67 | 0.50 | - | yes | Open |
| 2302 | 13.082441100512261 | -0.953077 | -25.7443 | 5 | 18 | 1 | 0.05 | 0.00 | - | yes | Open |
| 960 | 13.762167842419784 | -0.636862 | -17.1413 | 7 | 20 | 18 | 0.86 | 0.75 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.829kcal/mol
Ligand efficiency (LE)
-0.8562kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.173
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
434.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.66
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
55.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
23.77kcal/mol
Minimised FF energy
-31.45kcal/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.