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 (-0.765 kcal/mol/HA)
✓ Good fit quality (FQ -7.38)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (29.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-22.940
kcal/mol
LE
-0.765
kcal/mol/HA
Fit Quality
-7.38
FQ (Leeson)
HAC
30
heavy atoms
MW
473
Da
LogP
4.79
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 29.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 5
Clashes 22
Severe clashes 4
| Final rank | 13.806205885947607 | Score | -22.9396 |
|---|---|---|---|
| Inter norm | -0.841014 | Intra norm | 0.0763614 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 26.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;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 | 13 | Native recall | 0.68 |
| Jaccard | 0.68 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 227 | 2.590081390399253 | -0.763217 | -21.7991 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 225 | 4.245710859034881 | -0.841485 | -25.5372 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 206 | 5.658638579876223 | -0.921707 | -26.2863 | 0 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 180 | 6.034110348717511 | -1.01086 | -30.362 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 94 | 6.118311237264021 | -0.66823 | -19.3874 | 0 | 12 | 11 | 0.58 | 0.00 | - | no | Open |
| 226 | 6.481230590677507 | -0.793212 | -23.951 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 95 | 7.270870308065414 | -0.940002 | -28.3004 | 1 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 179 | 8.753531502642371 | -1.08277 | -30.7978 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 205 | 10.078743635315023 | -0.827433 | -23.4118 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 96 | 13.806205885947607 | -0.841014 | -22.9396 | 4 | 13 | 13 | 0.68 | 0.40 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.940kcal/mol
Ligand efficiency (LE)
-0.7647kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.376
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
472.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.79
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
17.90kcal/mol
Minimised FF energy
-11.94kcal/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.