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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.886 kcal/mol/HA)
✓ Good fit quality (FQ -7.42)
✗ Moderate strain (7.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-17.722
kcal/mol
LE
-0.886
kcal/mol/HA
Fit Quality
-7.42
FQ (Leeson)
HAC
20
heavy atoms
MW
331
Da
LogP
3.48
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 19
π–π 4
Clashes 7
Severe clashes 1
| Final rank | 4.093285467316733 | Score | -17.7219 |
|---|---|---|---|
| Inter norm | -1.13435 | Intra norm | 0.24826 |
| Top1000 | no | Excluded | yes |
| Contacts | 10 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 15.1 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;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 | 10 | Native recall | 0.53 |
| Jaccard | 0.53 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1104 | 1.9209297477053677 | -1.48619 | -28.2833 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1106 | 2.2046035467081206 | -1.47574 | -30.1511 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1008 | 2.674373615127031 | -1.06096 | -16.5435 | 0 | 10 | 10 | 0.53 | 0.00 | - | no | Open |
| 1100 | 2.93502719037972 | -1.53811 | -29.1926 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1102 | 3.8256555715952345 | -1.31947 | -23.8277 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1006 | 4.093285467316733 | -1.13435 | -17.7219 | 1 | 10 | 10 | 0.53 | 0.00 | - | yes | Current |
| 1007 | 5.311182866278844 | -0.847626 | -13.7104 | 0 | 10 | 10 | 0.53 | 0.00 | - | yes | Open |
| 1103 | 6.368962566910486 | -1.58194 | -72.5661 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1005 | 6.7741787659630965 | -1.02338 | -66.8108 | 1 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 1101 | 9.16777172798654 | -1.17674 | -18.044 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1099 | 9.607723910504175 | -1.25355 | -18.9327 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1105 | 9.679980882366747 | -1.42721 | -18.6893 | 5 | 15 | 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
-17.722kcal/mol
Ligand efficiency (LE)
-0.8861kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.415
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
331.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.48
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
7.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.64kcal/mol
Minimised FF energy
46.28kcal/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.