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 (-1.162 kcal/mol/HA)
✓ Good fit quality (FQ -9.72)
✓ Strong H-bond network (12 bonds)
✗ High strain energy (16.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.238
kcal/mol
LE
-1.162
kcal/mol/HA
Fit Quality
-9.72
FQ (Leeson)
HAC
20
heavy atoms
MW
313
Da
LogP
0.81
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 16.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 12
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 1
| Final rank | 4.523362317522636 | Score | -23.2376 |
|---|---|---|---|
| Inter norm | -1.22705 | Intra norm | 0.0651702 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 12 |
| Artifact reason | excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.9 | ||
| Residues | A:ALA34;A:ASP54;A:GLY161;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 2 | Role recall | 0.50 |
| H-bond same residue | 4 | Residue recall | 1.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1105 | 1.8015874941263035 | -1.22106 | -23.8238 | 6 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 2831 | 2.5139021948811577 | -1.42069 | -28.4485 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2833 | 2.7791407295584194 | -1.17948 | -23.9444 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1104 | 2.8381851261886735 | -1.20093 | -22.9423 | 10 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 746 | 2.868570517146959 | -1.21841 | -24.7196 | 10 | 16 | 16 | 0.76 | 0.50 | - | no | Open |
| 2204 | 3.0541287092040164 | -1.39656 | -27.4507 | 9 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 2832 | 3.1395205386738922 | -1.07893 | -21.965 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2834 | 3.4036078106990635 | -1.42934 | -28.6624 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1325 | 3.4497104562140786 | -1.12493 | -21.7001 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2967 | 3.7286585480073686 | -1.61668 | -32.5631 | 12 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1620 | 4.125792971760725 | -0.968003 | -19.9316 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 747 | 3.956035189097958 | -1.23041 | -24.2745 | 10 | 16 | 16 | 0.76 | 0.50 | - | yes | Open |
| 1619 | 4.047711587760167 | -0.846947 | -17.2118 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1322 | 4.371389475374939 | -1.15147 | -24.1277 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 745 | 4.523362317522636 | -1.22705 | -23.2376 | 12 | 18 | 16 | 0.76 | 0.50 | - | yes | Current |
| 748 | 4.809200614036901 | -1.21732 | -23.7106 | 7 | 18 | 16 | 0.76 | 0.25 | - | yes | Open |
| 1324 | 5.169339532707856 | -1.18436 | -24.0621 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1323 | 6.177057243412305 | -1.09512 | -22.0049 | 7 | 13 | 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
-23.238kcal/mol
Ligand efficiency (LE)
-1.1619kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.723
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
313.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.81
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-2.01kcal/mol
Minimised FF energy
-18.68kcal/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.