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 (-0.822 kcal/mol/HA)
✓ Good fit quality (FQ -7.25)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (22.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.908
kcal/mol
LE
-0.822
kcal/mol/HA
Fit Quality
-7.25
FQ (Leeson)
HAC
23
heavy atoms
MW
355
Da
LogP
1.24
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 22.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 9
Severe clashes 0
| Final rank | 4.371242754495619 | Score | -18.9078 |
|---|---|---|---|
| Inter norm | -0.858307 | Intra norm | 0.0362285 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 3 |
| Artifact reason | geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.6 | ||
| Residues | A:ALA34;A:ARG59;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2212 | 2.484344072752342 | -1.26961 | -29.8668 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2213 | 3.2128730174592732 | -1.27322 | -27.2564 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2951 | 4.103983818042872 | -1.04987 | -23.3278 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 963 | 4.371242754495619 | -0.858307 | -18.9078 | 3 | 16 | 14 | 0.67 | 0.25 | - | no | Current |
| 1524 | 5.4546887900060606 | -0.917319 | -21.8665 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1523 | 6.6816326267472945 | -0.759284 | -20.065 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2950 | 8.650599228199741 | -0.988821 | -21.9058 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 964 | 10.08659540649086 | -0.988725 | -21.382 | 6 | 21 | 19 | 0.90 | 0.50 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.908kcal/mol
Ligand efficiency (LE)
-0.8221kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.255
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
355.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.24
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-15.58kcal/mol
Minimised FF energy
-38.27kcal/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.