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 (-0.888 kcal/mol/HA)
✓ Good fit quality (FQ -7.84)
✓ Strong H-bond network (6 bonds)
✗ High strain energy (11.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.419
kcal/mol
LE
-0.888
kcal/mol/HA
Fit Quality
-7.84
FQ (Leeson)
HAC
23
heavy atoms
MW
328
Da
LogP
2.78
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 11.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 13
π–π 2
Clashes 9
Severe clashes 1
| Final rank | 5.855895466701608 | Score | -20.4194 |
|---|---|---|---|
| Inter norm | -0.953683 | Intra norm | 0.0658825 |
| Top1000 | no | Excluded | yes |
| Contacts | 10 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 19.6 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL237 | ||
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 | 9 | Native recall | 0.47 |
| Jaccard | 0.45 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1349 | 4.475183819003913 | -0.985873 | -20.6405 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 988 | 4.889745428798537 | -1.0428 | -22.2131 | 1 | 13 | 12 | 0.63 | 0.00 | - | no | Open |
| 1586 | 5.481858894457226 | -0.972777 | -18.579 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1584 | 7.902542250793578 | -0.882986 | -18.6237 | 9 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1348 | 4.567267901568403 | -0.896138 | -17.9323 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1591 | 5.313701923111299 | -0.797051 | -15.4336 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 990 | 5.496909142112848 | -0.903981 | -23.8275 | 2 | 12 | 12 | 0.63 | 0.00 | - | yes | Open |
| 1351 | 5.73663188423336 | -1.11623 | -21.359 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 987 | 5.855895466701608 | -0.953683 | -20.4194 | 6 | 10 | 9 | 0.47 | 0.20 | - | yes | Current |
| 989 | 6.0529648262776155 | -0.949169 | -17.7497 | 5 | 10 | 10 | 0.53 | 0.20 | - | yes | Open |
| 1585 | 6.445246009808943 | -0.923133 | -19.9871 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1589 | 7.300950262001441 | -0.917574 | -24.1982 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1592 | 7.776391370214482 | -1.07246 | -23.7837 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1583 | 7.868675104467095 | -0.762279 | -16.9686 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1350 | 7.9701378436277555 | -0.96042 | -21.7728 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1588 | 8.225634424598384 | -0.839377 | -21.047 | 10 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1587 | 8.660847794817467 | -0.786869 | -17.3656 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1590 | 10.13173756879301 | -1.04279 | -24.0229 | 7 | 11 | 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
-20.419kcal/mol
Ligand efficiency (LE)
-0.8878kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.836
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
328.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.78
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
72.67kcal/mol
Minimised FF energy
61.40kcal/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.