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
not computed
Protein clashes
22
Internal clashes
22
Native overlap
contact recall 0.67, Jaccard 0.32, H-bond role recall 0.00
Reason: 13 severe internal clashes, 22 protein-contact clashes, 22 internal clashes
13 severe internal clashes
22 protein-contact clashes
22 intramolecular clashes
Interaction summary
HB 2
HY 24
PI 3
CLASH 22
Severe 13
Interaction summary
HB 2
HY 24
PI 3
CLASH 22
Severe 13
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
| Final rank | 16.852 | Score | -20.570 |
|---|---|---|---|
| Inter norm | -0.802 | Intra norm | 0.116 |
| Top1000 | no | Excluded | yes |
| Contacts | 21 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 13 clashes; 14 protein clashes | ||
| Residues |
ALA363
ALA365
FAD501
GLY229
GLY376
ILE378
LEU332
LEU334
LYS60
PHE198
PHE230
PHE367
PRO336
SER364
THR374
VAL362
GLY459
HIS461
PRO462
THR463
VAL460
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5S9T | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA365
ARG228
ARG331
GLY229
LEU332
LEU334
MET333
PHE198
PHE230
SER364
THR374
VAL366
| ||
| Current overlap | 8 | Native recall | 0.67 |
| Jaccard | 0.32 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
1033 residues
| Protein target | T17 | Atoms | 15160 |
|---|---|---|---|
| Residues | 1033 | Chains | 2 |
| Residue summary | VAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408 | ||
Receptor context
2 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 2
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
B: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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 625 | 16.851785210870673 | -0.801866 | -20.5703 | 2 | 21 | 8 | 0.67 | 0.00 | - | 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.