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 (-0.480 kcal/mol/HA)
✓ Good fit quality (FQ -4.72)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (37.7 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-15.377
kcal/mol
LE
-0.480
kcal/mol/HA
Fit Quality
-4.72
FQ (Leeson)
HAC
32
heavy atoms
MW
474
Da
LogP
3.25
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 37.7 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 12
Severe clashes 1
| Final rank | 8.824466054182693 | Score | -15.3765 |
|---|---|---|---|
| Inter norm | -0.763808 | Intra norm | 0.282637 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 53.3 | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1416 | 3.7243182902795553 | -0.565878 | -18.2842 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2142 | 4.95230748158802 | -0.746186 | -24.7613 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1417 | 6.440656539613882 | -0.607443 | -19.4624 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 865 | 7.214293366353558 | -0.804404 | -24.1855 | 3 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 939 | 7.615485212910709 | -0.8098 | -23.6916 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1087 | 7.708738765904348 | -0.711708 | -19.507 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1375 | 8.466783271667081 | -0.650507 | -20.0338 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1418 | 5.411791729184497 | -0.651672 | -18.6939 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1419 | 5.88991182680516 | -0.590529 | -18.0368 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1089 | 6.9543739614097735 | -0.787716 | -20.8602 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1088 | 7.787590403777683 | -0.600432 | -19.3102 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1414 | 8.516582072248104 | -0.670765 | -19.5853 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2140 | 8.734135247982278 | -0.701924 | -22.9904 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 862 | 8.824466054182693 | -0.763808 | -15.3765 | 3 | 20 | 16 | 0.76 | 0.25 | - | yes | Current |
| 1415 | 9.513727910603961 | -0.546174 | -14.0556 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 864 | 9.98201665364963 | -0.745018 | -19.7643 | 2 | 22 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1090 | 10.034375281492016 | -0.678778 | -23.2127 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 941 | 10.431539062961013 | -0.782338 | -25.4868 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2141 | 10.679309011203268 | -0.812846 | -23.9788 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 943 | 11.038349202837441 | -0.824449 | -27.3491 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 863 | 11.0408258480539 | -0.648328 | -22.003 | 4 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 942 | 11.259658978969343 | -0.961671 | -28.129 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1374 | 12.256279349200845 | -0.800961 | -21.9554 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2139 | 12.581094637921634 | -0.794747 | -23.0417 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 861 | 12.697261210487632 | -0.692505 | -23.3747 | 3 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 937 | 12.951401679045375 | -0.786284 | -22.4994 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 938 | 13.564895758479203 | -0.878031 | -24.9208 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 940 | 14.280635906195053 | -1.0634 | -31.5449 | 11 | 18 | 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
-15.377kcal/mol
Ligand efficiency (LE)
-0.4805kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.725
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
473.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.25
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
1.87kcal/mol
Minimised FF energy
-35.79kcal/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.