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 (-1.141 kcal/mol/HA)
✓ Good fit quality (FQ -9.35)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (25.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.678
kcal/mol
LE
-1.141
kcal/mol/HA
Fit Quality
-9.35
FQ (Leeson)
HAC
19
heavy atoms
MW
280
Da
LogP
-0.55
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 25.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 1
| Final rank | 5.211462340964783 | Score | -21.6784 |
|---|---|---|---|
| Inter norm | -1.17556 | Intra norm | 0.0345909 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 24.7 | ||
| Residues | A:ALA34;A:ARG183;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;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 | 18 | Native recall | 0.86 |
| Jaccard | 0.78 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 928 | 2.6662103575983664 | -1.85511 | -29.1252 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 927 | 2.817027839794606 | -1.72753 | -30.0181 | 12 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 848 | 2.944523796123663 | -1.87039 | -29.4322 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2268 | 3.1170949224775 | -1.30574 | -24.3182 | 4 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 910 | 3.39635074445896 | -1.07503 | -17.9023 | 6 | 17 | 17 | 0.81 | 0.50 | - | no | Open |
| 847 | 3.9134046702727576 | -1.74874 | -30.4019 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2266 | 4.1761537048642605 | -1.48177 | -26.4623 | 10 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 911 | 5.211462340964783 | -1.17556 | -21.6784 | 5 | 20 | 18 | 0.86 | 0.50 | - | yes | Current |
| 2267 | 5.442531889953567 | -1.66307 | -31.0938 | 9 | 16 | 1 | 0.05 | 0.00 | - | yes | Open |
| 912 | 6.8469444483002535 | -1.25726 | -17.7812 | 10 | 20 | 18 | 0.86 | 1.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.678kcal/mol
Ligand efficiency (LE)
-1.1410kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.352
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
280.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.55
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-43.45kcal/mol
Minimised FF energy
-69.29kcal/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.