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 (-0.739 kcal/mol/HA)
✓ Good fit quality (FQ -6.98)
✓ Good H-bonds (3 bonds)
✗ High strain energy (18.7 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.700
kcal/mol
LE
-0.739
kcal/mol/HA
Fit Quality
-6.98
FQ (Leeson)
HAC
28
heavy atoms
MW
400
Da
LogP
1.38
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 18.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 18
Severe clashes 0
| Final rank | 8.419947222359397 | Score | -20.7002 |
|---|---|---|---|
| Inter norm | -0.81083 | Intra norm | 0.0701887 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | geometry warning; 13 clashes; 18 protein contact clashes; high strain Δ 30.8 | ||
| Residues | A:ALA34;A:ARG100;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 | 0.62 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2313 | 4.97220568149391 | -0.636268 | -17.5554 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1878 | 5.1803742720404475 | -0.781433 | -20.3055 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1879 | 5.312604225802515 | -0.820509 | -18.5864 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2925 | 5.501092049699584 | -1.02456 | -27.7547 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2923 | 5.646509219558573 | -1.03621 | -28.9942 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1443 | 8.419947222359397 | -0.81083 | -20.7002 | 3 | 18 | 15 | 0.71 | 0.00 | - | no | Current |
| 2922 | 5.035552696579828 | -0.926985 | -24.9657 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2311 | 5.428956369169271 | -0.740682 | -21.2369 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2314 | 6.2676397305657465 | -0.634535 | -15.9467 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2924 | 8.393879424450802 | -0.812522 | -20.3987 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2926 | 8.40889739293518 | -0.783477 | -21.5392 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1444 | 10.264802048110115 | -0.740623 | -19.72 | 4 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2312 | 10.684585092803626 | -0.721812 | -21.2146 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2921 | 13.413584447713852 | -0.951393 | -26.9425 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1446 | 13.722769972353579 | -0.916212 | -22.9905 | 7 | 18 | 14 | 0.67 | 0.50 | - | yes | Open |
| 1445 | 16.267277146072402 | -0.739304 | -14.8298 | 5 | 18 | 15 | 0.71 | 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
-20.700kcal/mol
Ligand efficiency (LE)
-0.7393kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.979
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.38
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
7.32kcal/mol
Minimised FF energy
-11.40kcal/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.