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 (-0.684 kcal/mol/HA)
✓ Good fit quality (FQ -6.84)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (21.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-23.249
kcal/mol
LE
-0.684
kcal/mol/HA
Fit Quality
-6.84
FQ (Leeson)
HAC
34
heavy atoms
MW
466
Da
LogP
1.05
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 21.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 23
π–π 4
Clashes 9
Severe clashes 1
| Final rank | 8.747999594432303 | Score | -23.2494 |
|---|---|---|---|
| Inter norm | -0.764781 | Intra norm | 0.0809759 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 37.3 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 15 | Native recall | 0.79 |
| Jaccard | 0.79 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 77 | 5.497893660577265 | -1.07542 | -35.462 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 16 | 5.507049233836736 | -0.883124 | -28.9788 | 9 | 16 | 14 | 0.74 | 1.00 | - | no | Open |
| 80 | 6.170447394229309 | -0.888501 | -26.7226 | 12 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 15 | 6.1576544954245245 | -1.04369 | -36.6137 | 7 | 15 | 14 | 0.74 | 1.00 | - | yes | Open |
| 76 | 6.6365893953289605 | -1.01865 | -32.9196 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 79 | 6.675765004733855 | -0.748393 | -24.6119 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 78 | 6.812252767364694 | -1.03725 | -30.7735 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 17 | 8.747999594432303 | -0.764781 | -23.2494 | 4 | 15 | 15 | 0.79 | 0.60 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.249kcal/mol
Ligand efficiency (LE)
-0.6838kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.842
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
465.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.05
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
84.51kcal/mol
Minimised FF energy
63.09kcal/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.