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 (-0.872 kcal/mol/HA)
✓ Good fit quality (FQ -7.57)
✓ Good H-bonds (4 bonds)
✗ High strain energy (17.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-19.186
kcal/mol
LE
-0.872
kcal/mol/HA
Fit Quality
-7.57
FQ (Leeson)
HAC
22
heavy atoms
MW
322
Da
LogP
0.40
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 17.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 16
π–π 3
Clashes 8
Severe clashes 0
| Final rank | 3.944736967050647 | Score | -19.1863 |
|---|---|---|---|
| Inter norm | -0.974006 | Intra norm | 0.101903 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 4 |
| Artifact reason | geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 23.0 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER227;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 | 16 | Native recall | 0.84 |
| Jaccard | 0.84 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.67 |
| H-bond same residue+role | 4 | Role recall | 0.80 |
| H-bond same residue | 4 | Residue recall | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 930 | 3.9402423728204274 | -1.53711 | -27.6259 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 735 | 3.944736967050647 | -0.974006 | -19.1863 | 4 | 16 | 16 | 0.84 | 0.80 | - | no | Current |
| 1200 | 4.2961740535349255 | -1.11593 | -23.8547 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 929 | 4.385075441599314 | -1.5794 | -31.0608 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1675 | 4.940489628308546 | -0.894267 | -18.0489 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 849 | 5.0279244090463395 | -1.62133 | -31.8731 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 734 | 5.13617341351712 | -0.931479 | -17.5441 | 4 | 16 | 16 | 0.84 | 0.80 | - | no | Open |
| 850 | 5.162819100301562 | -1.48956 | -24.0088 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1677 | 6.167858903389099 | -0.839867 | -18.2633 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1199 | 7.3954395172705985 | -1.05395 | -22.12 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1676 | 8.053265225976595 | -0.888086 | -18.1343 | 8 | 10 | 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
-19.186kcal/mol
Ligand efficiency (LE)
-0.8721kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.572
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
322.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.40
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-78.36kcal/mol
Minimised FF energy
-96.25kcal/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.