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 (-0.747 kcal/mol/HA)
✓ Good fit quality (FQ -7.05)
✗ Very high strain energy (22.6 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.914
kcal/mol
LE
-0.747
kcal/mol/HA
Fit Quality
-7.05
FQ (Leeson)
HAC
28
heavy atoms
MW
450
Da
LogP
5.67
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 22.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 21
π–π 4
Clashes 8
Severe clashes 0
| Final rank | 4.687738642073433 | Score | -20.914 |
|---|---|---|---|
| Inter norm | -0.855072 | Intra norm | 0.108145 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 1 |
| Artifact reason | geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 22.6 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;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 | 0.63 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1902 | 4.284442455318867 | -0.576991 | -15.9127 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1042 | 4.370582098526733 | -0.884443 | -18.5769 | 1 | 12 | 12 | 0.63 | 0.20 | - | no | Open |
| 1044 | 4.687738642073433 | -0.855072 | -20.914 | 1 | 12 | 12 | 0.63 | 0.20 | - | no | Current |
| 1041 | 4.787456918195483 | -0.925028 | -22.0463 | 2 | 11 | 11 | 0.58 | 0.40 | - | no | Open |
| 1043 | 4.799945162856759 | -0.926149 | -21.7948 | 2 | 11 | 11 | 0.58 | 0.40 | - | no | Open |
| 1903 | 5.311164081222535 | -0.502659 | -14.3916 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1904 | 8.145192838342139 | -0.63259 | -18.2777 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1901 | 9.129706916303432 | -0.626889 | -17.6028 | 6 | 9 | 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
-20.914kcal/mol
Ligand efficiency (LE)
-0.7469kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.051
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
450.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.67
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
74.85kcal/mol
Minimised FF energy
52.22kcal/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.