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 medium
Native strong
SASA pending
Strain ΔE
24.9 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.58, Jaccard 0.35
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Interaction summary
HB 6
HY 24
PI 0
CLASH 5
Interaction summary
HB 6
HY 24
PI 0
CLASH 5
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 5.956 | Score | -21.392 |
|---|---|---|---|
| Inter norm | -0.879 | Intra norm | 0.165 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 12 clashes; 4 protein clashes; moderate strain Δ 24.9 | ||
| Residues |
ALA209
ALA90
ASN208
ASN91
LEU73
LYS211
LYS89
MET70
PRO187
PRO212
PRO213
TRP92
TYR210
TYR69
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 7 | Native recall | 0.58 |
| Jaccard | 0.35 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| 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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 174 | 5.956371911777768 | -0.878559 | -21.3921 | 6 | 15 | 7 | 0.58 | - | - | 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.