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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.382 kcal/mol/HA)
✓ Good fit quality (FQ -10.80)
✓ Good H-bonds (5 bonds)
✗ High strain energy (16.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-23.486
kcal/mol
LE
-1.382
kcal/mol/HA
Fit Quality
-10.80
FQ (Leeson)
HAC
17
heavy atoms
MW
232
Da
LogP
-0.99
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 16.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 22
π–π 1
Clashes 8
Severe clashes 0
| Final rank | 3.721599539499021 | Score | -23.4865 |
|---|---|---|---|
| Inter norm | -1.34499 | Intra norm | -0.0365647 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 5 |
| Artifact reason | geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 26.9 | ||
| Residues | A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:ILE51;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:THR184;A:THR86;A:TRP49;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.73 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.80 |
| H-bond same residue+role | 3 | Role recall | 0.75 |
| H-bond same residue | 3 | Residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 937 | 2.4148800542301965 | -1.51727 | -25.0218 | 6 | 17 | 1 | 0.05 | 0.00 | - | no | Open |
| 402 | 2.4390965834689524 | -1.7656 | -31.6437 | 13 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 589 | 2.9039670842490644 | -1.46649 | -27.8436 | 5 | 16 | 15 | 0.71 | 0.00 | - | no | Open |
| 1381 | 3.411492266145569 | -1.08304 | -18.7427 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 588 | 3.721599539499021 | -1.34499 | -23.4865 | 5 | 17 | 16 | 0.76 | 0.75 | - | no | Current |
| 397 | 4.289712473650642 | -1.50395 | -20.6152 | 13 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1380 | 5.544253129452965 | -1.16066 | -18.8993 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 936 | 4.077173571531417 | -1.45164 | -24.3531 | 6 | 16 | 1 | 0.05 | 0.00 | - | yes | Open |
| 400 | 4.798722845957986 | -1.47873 | -24.0411 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 398 | 5.173685611942922 | -1.69808 | -28.1451 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 401 | 6.8246443475113505 | -1.38126 | -20.7245 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 399 | 9.27747335375351 | -1.38417 | -18.3264 | 10 | 11 | 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
-23.486kcal/mol
Ligand efficiency (LE)
-1.3816kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.803
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
17HA
Physicochemical properties
Molecular weight
232.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.99
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
33.48kcal/mol
Minimised FF energy
17.48kcal/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.