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 (-0.766 kcal/mol/HA)
✓ Good fit quality (FQ -6.87)
✗ Very high strain energy (27.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.387
kcal/mol
LE
-0.766
kcal/mol/HA
Fit Quality
-6.87
FQ (Leeson)
HAC
24
heavy atoms
MW
325
Da
LogP
0.72
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 27.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 4
Clashes 10
Severe clashes 0
| Final rank | 4.447134063188696 | Score | -18.3873 |
|---|---|---|---|
| Inter norm | -0.945074 | Intra norm | 0.178935 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 2 |
| Artifact reason | geometry warning; 4 clashes; 10 protein contact clashes; high strain Δ 31.1 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 368 | 2.0902660510431756 | -1.02853 | -23.2474 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 489 | 2.470303716984835 | -1.09009 | -24.59 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 487 | 2.742849460832907 | -0.932847 | -17.0033 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 495 | 2.8304473389957656 | -0.778157 | -14.6548 | 5 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 369 | 2.8548244262345586 | -1.01482 | -23.2694 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 336 | 4.313074170633959 | -0.923404 | -17.7932 | 2 | 18 | 16 | 0.76 | 0.00 | - | no | Open |
| 334 | 4.447134063188696 | -0.945074 | -18.3873 | 2 | 18 | 16 | 0.76 | 0.00 | - | no | Current |
| 490 | 4.7800997169328765 | -0.982002 | -18.6301 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 488 | 5.7349765997299595 | -0.963697 | -17.7461 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 494 | 3.7799904203235397 | -0.748935 | -21.3407 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 493 | 3.8367402733689686 | -0.672556 | -14.4404 | 4 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 496 | 4.106837121146783 | -0.760773 | -22.5823 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 337 | 6.018948205417651 | -1.06444 | -20.9389 | 4 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 335 | 7.6512185258458585 | -1.05202 | -21.0445 | 3 | 16 | 15 | 0.71 | 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
-18.387kcal/mol
Ligand efficiency (LE)
-0.7661kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.866
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
325.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.72
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
50.00kcal/mol
Minimised FF energy
22.52kcal/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.