Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
Metrics pending
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA pending
Strain ΔE
24.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.50
Reason: no major geometry red flags detected
2 protein-contact clashes
Interaction summary
HB 3
HY 23
PI 1
CLASH 2
Interaction summary
HB 3
HY 23
PI 1
CLASH 2
| Final rank | 3.380 | Score | -14.311 |
|---|---|---|---|
| Inter norm | -0.726 | Intra norm | 0.232 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 3 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 1 protein clash; moderate strain Δ 24.3 | ||
| Residues |
ASP116
GLU18
GLY112
ILE339
LEU17
LYS108
MET113
SER109
SER14
TRP21
TYR110
| ||
Protein summary
493 residues
| Protein target | T18 | Atoms | 7550 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 83 | 3.379548042099794 | -0.725545 | -14.3108 | 3 | 11 | 8 | 0.62 | - | - | yes | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.