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
Promising
Metrics pending
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA pending
Strain ΔE
21.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.68, H-bond role recall 0.43
Reason: no major geometry red flags detected
2 protein-contact clashes
Interaction summary
HB 9
HY 7
PI 3
CLASH 2
Interaction summary
HB 9
HY 7
PI 3
CLASH 2
| Final rank | 4.480 | Score | -35.799 |
|---|---|---|---|
| Inter norm | -1.854 | Intra norm | 0.149 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 9 |
| Artifact reason | excluded; geometry warning; 6 clashes; 4 protein clashes; moderate strain Δ 21.6 | ||
| Residues |
ALA111
ALA67
ARG154
ARG277
ASN112
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE170
PHE238
PRO113
SER200
TYR389
| ||
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 15 | Native recall | 0.79 |
| Jaccard | 0.68 | RMSD | - |
| HB strict | 5 | Strict recall | 0.56 |
| HB same residue+role | 3 | HB role recall | 0.43 |
| HB same residue | 4 | HB residue recall | 0.57 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 561 | 4.479994772619406 | -1.85382 | -35.7989 | 9 | 18 | 15 | 0.79 | 0.43 | - | 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.