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 (-0.778 kcal/mol/HA)
✓ Good fit quality (FQ -7.26)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (45.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.010
kcal/mol
LE
-0.778
kcal/mol/HA
Fit Quality
-7.26
FQ (Leeson)
HAC
27
heavy atoms
MW
412
Da
LogP
2.24
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 45.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 2
Clashes 16
Severe clashes 2
| Final rank | 58.699062012269444 | Score | -21.0101 |
|---|---|---|---|
| Inter norm | -0.854689 | Intra norm | 0.076538 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 11 clashes; 2 protein clashes | ||
| Residues | A:ALA34;A:ARG59;A:ASP54;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: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 | 19 | Native recall | 0.90 |
| Jaccard | 0.86 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 828 | 5.545382134203045 | -0.816429 | -20.2597 | 3 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 837 | 6.973144209855522 | -0.756031 | -19.6273 | 3 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 839 | 7.261096879201405 | -0.836023 | -23.0628 | 5 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 832 | 7.362407127392508 | -0.781971 | -23.3219 | 5 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 841 | 8.549843446089854 | -0.837202 | -20.1503 | 5 | 20 | 18 | 0.86 | 0.25 | - | yes | Open |
| 833 | 8.930947145979804 | -0.811894 | -23.6228 | 4 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 838 | 8.998726449306446 | -0.74356 | -20.3742 | 5 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 830 | 9.63502329177819 | -0.899978 | -24.074 | 4 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 835 | 9.67103521931434 | -0.850934 | -21.3441 | 5 | 18 | 17 | 0.81 | 0.25 | - | yes | Open |
| 831 | 9.786297346798039 | -0.813662 | -21.4939 | 5 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 829 | 10.254112292409037 | -0.866482 | -25.6718 | 5 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 834 | 11.589573878755338 | -0.82077 | -23.2633 | 6 | 19 | 18 | 0.86 | 0.00 | - | yes | Open |
| 840 | 12.533139290308792 | -0.874957 | -23.0015 | 4 | 20 | 19 | 0.90 | 0.00 | - | yes | Open |
| 836 | 58.699062012269444 | -0.854689 | -21.0101 | 3 | 20 | 19 | 0.90 | 0.00 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.010kcal/mol
Ligand efficiency (LE)
-0.7782kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.260
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
411.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.24
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
45.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
27.13kcal/mol
Minimised FF energy
-18.04kcal/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.