Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
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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
51.6 kcal/mol
Protein clashes
3
Internal clashes
5
Native overlap
contact recall 0.58, Jaccard 0.41, H-bond role recall 0.40
Reason: strain 51.6 kcal/mol
strain ΔE 51.6 kcal/mol
3 protein-contact clashes
5 intramolecular clashes
Interaction summary
HB 9
HY 24
PI 2
CLASH 5
Interaction summary
HB 9
HY 24
PI 2
CLASH 5
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 | 1.609 | Score | -26.615 |
|---|---|---|---|
| Inter norm | -0.985 | Intra norm | 0.202 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 9 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 3 protein contact clashes; 5 cofactor-context clashes; high strain Δ 51.6 | ||
| Residues |
ALA96
ARG14
ASN175
ASP161
CYS168
GLN166
LEU208
LEU209
LYS13
MET163
NAP301
PHE171
PHE97
PRO167
PRO210
SER37
SER95
TYR174
VAL164
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.41 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
258 residues
| Protein target | T08 | Atoms | 3881 |
|---|---|---|---|
| Residues | 258 | Chains | 2 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
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:NAP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 334 | 1.6087758907525462 | -0.984739 | -26.6147 | 9 | 19 | 11 | 0.58 | 0.40 | - | 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.