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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA pending
Strain ΔE
50.8 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.69, Jaccard 0.45
Reason: 6 internal clashes, strain 50.8 kcal/mol
strain ΔE 50.8 kcal/mol
6 protein-contact clashes
6 intramolecular clashes
Interaction summary
HB 11
HY 8
PI 0
CLASH 6
Interaction summary
HB 11
HY 8
PI 0
CLASH 6
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 | 6.327 | Score | -15.005 |
|---|---|---|---|
| Inter norm | -0.850 | Intra norm | 0.366 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 11 |
| Artifact reason | excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 50.8 | ||
| Residues |
ALA209
ALA244
ALA90
ARG74
ASN245
ASP71
GLY214
GLY215
GLY246
LYS211
LYS89
MET70
PRO212
PRO213
TYR408
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 9 | Native recall | 0.69 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | 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:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 471 | 6.327012435134533 | -0.849657 | -15.0048 | 11 | 16 | 9 | 0.69 | - | - | 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.