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 (-0.809 kcal/mol/HA)
✓ Good fit quality (FQ -7.64)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (29.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.651
kcal/mol
LE
-0.809
kcal/mol/HA
Fit Quality
-7.64
FQ (Leeson)
HAC
28
heavy atoms
MW
424
Da
LogP
2.15
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 29.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 13
Severe clashes 0
| Final rank | 6.723600251274246 | Score | -22.6515 |
|---|---|---|---|
| Inter norm | -0.830931 | Intra norm | 0.0216636 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 35.1 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;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 | 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 | 0.25 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 684 | 2.998114427523072 | -0.914312 | -27.7045 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 683 | 3.423239363374118 | -0.875663 | -24.9781 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1428 | 3.9298186005779687 | -0.605853 | -14.9466 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1426 | 4.399758051131676 | -0.71286 | -18.2694 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2143 | 4.422122670354982 | -0.930092 | -24.8423 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1101 | 4.667749878403291 | -0.757253 | -20.6541 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 873 | 4.99792091193104 | -0.804988 | -21.6072 | 3 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 2876 | 5.155972220850824 | -0.702132 | -19.841 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 870 | 5.524561054711304 | -0.782276 | -19.8489 | 3 | 19 | 18 | 0.86 | 0.00 | - | no | Open |
| 869 | 6.723600251274246 | -0.830931 | -22.6515 | 3 | 18 | 17 | 0.81 | 0.25 | - | no | Current |
| 872 | 7.305716645891471 | -0.837824 | -22.3125 | 5 | 20 | 18 | 0.86 | 0.25 | - | no | Open |
| 2875 | 4.806340784632896 | -0.853624 | -23.9239 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2144 | 6.839755713793148 | -0.883202 | -23.6779 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1102 | 6.922431059103933 | -0.813433 | -22.2882 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1098 | 7.199951055038816 | -0.854857 | -22.3935 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1099 | 7.644389496276355 | -0.821841 | -24.4138 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1429 | 7.695611950082826 | -0.8002 | -21.9823 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1100 | 7.749640710391436 | -0.842191 | -17.8741 | 3 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 871 | 7.815700220262551 | -0.786889 | -13.9217 | 4 | 19 | 18 | 0.86 | 0.25 | - | yes | Open |
| 868 | 8.1520816586295 | -0.790344 | -24.4174 | 5 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1427 | 8.345073488173243 | -0.625804 | -20.6871 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1103 | 9.503399408675296 | -0.846508 | -23.4398 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 874 | 15.203640504046483 | -0.795666 | -22.1396 | 2 | 20 | 18 | 0.86 | 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
-22.651kcal/mol
Ligand efficiency (LE)
-0.8090kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.637
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
423.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.15
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-5.89kcal/mol
Minimised FF energy
-35.19kcal/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.