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 (-0.639 kcal/mol/HA)
✓ Good fit quality (FQ -6.34)
✓ Strong H-bond network (10 bonds)
✗ Very high strain energy (96.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.084
kcal/mol
LE
-0.639
kcal/mol/HA
Fit Quality
-6.34
FQ (Leeson)
HAC
33
heavy atoms
MW
515
Da
LogP
3.54
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 96.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 24
π–π 4
Clashes 18
Severe clashes 0
| Final rank | 12.510265020795174 | Score | -21.0844 |
|---|---|---|---|
| Inter norm | -0.800221 | Intra norm | 0.154985 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 10 |
| Artifact reason | geometry warning; 14 clashes; 18 protein contact clashes; high strain Δ 96.6 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO52;A:THR184;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.50 |
| H-bond same residue | 2 | Residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 621 | 11.843070215384966 | -0.501684 | -6.82749 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 755 | 12.510265020795174 | -0.800221 | -21.0844 | 10 | 21 | 17 | 0.81 | 0.50 | - | no | Current |
| 756 | 12.517436311880019 | -0.777335 | -21.6609 | 8 | 21 | 17 | 0.81 | 0.50 | - | no | Open |
| 622 | 9.861134013194741 | -0.672092 | -16.4283 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 620 | 13.04205183813502 | -0.46004 | -7.50613 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 619 | 13.541734180477112 | -0.546125 | -13.0402 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 757 | 16.859934548743205 | -0.640926 | -17.5797 | 6 | 20 | 16 | 0.76 | 0.50 | - | yes | Open |
| 754 | 21.01681068023511 | -0.585086 | -13.9002 | 7 | 19 | 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
-21.084kcal/mol
Ligand efficiency (LE)
-0.6389kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.339
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
514.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.54
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
96.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
121.24kcal/mol
Minimised FF energy
24.64kcal/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.