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 (-0.718 kcal/mol/HA)
✓ Good fit quality (FQ -6.70)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (36.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.398
kcal/mol
LE
-0.718
kcal/mol/HA
Fit Quality
-6.70
FQ (Leeson)
HAC
27
heavy atoms
MW
407
Da
LogP
2.60
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 36.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 20
π–π 4
Clashes 9
Severe clashes 1
| Final rank | 6.297081899867484 | Score | -19.3979 |
|---|---|---|---|
| Inter norm | -0.912927 | Intra norm | 0.194487 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.8 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;A:TYR283;D:ALA288;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 | 12 | Native recall | 0.63 |
| Jaccard | 0.55 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1343 | 4.546794366208219 | -0.879443 | -23.524 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1388 | 5.042814871795821 | -0.879742 | -21.9737 | 5 | 15 | 12 | 0.63 | 0.00 | - | no | Open |
| 2266 | 6.508826567744284 | -0.867837 | -23.124 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1389 | 6.297081899867484 | -0.912927 | -19.3979 | 4 | 15 | 12 | 0.63 | 0.00 | - | yes | Current |
| 2268 | 7.070180334326403 | -0.721471 | -14.0558 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1344 | 7.077699100799393 | -0.834338 | -20.2993 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2267 | 7.226117355587411 | -0.897666 | -22.9011 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1341 | 8.33683162998868 | -0.83465 | -22.2641 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1387 | 9.00956764042527 | -0.978156 | -25.2627 | 4 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1386 | 9.66095190869779 | -0.757261 | -15.0865 | 7 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1342 | 10.146221752029552 | -1.02513 | -28.033 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2269 | 10.675903827247868 | -0.753075 | -18.8328 | 9 | 17 | 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
-19.398kcal/mol
Ligand efficiency (LE)
-0.7184kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.703
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
407.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.60
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
45.63kcal/mol
Minimised FF energy
9.62kcal/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.