Campaign summary
| Field | Value | Details |
|---|---|---|
| Input file | boltz_input.md | boltz_input.md |
| Proteins | 1 | T4L (164 aa) |
| Partners | 0 | none |
| Ligands | 1 | BNZ1 (SMILES) |
| Targets (protein x ligand) | 1 | T4L_BNZ1 |
| Predict affinity | yes | pIC50 predicted for every target |
| Ligand chemistry | clean | no stereo/protonation/fragment concerns detected |
| Boltz predict runtime | 3m 6s | single run invocation |
| Accelerator | gpu | gpu = Metal/CUDA backend used; cpu = no GPU available |
| Workers | 2 | parallel data-loading workers (Boltz's own default is 2) |
| MPS watermark | 1.0 | PYTORCH_MPS_HIGH_WATERMARK_RATIO cap -- lower avoids swap on Apple unified memory |
| Max parallel samples | 1 | Boltz's own --max_parallel_samples |
Summary table
| Identity | Confidence | Affinity | Interactions | Structure | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Target | Ligand | Summary | Score | pTM | ipTM | Lig ipTM | pLDDT | Binder p | pIC50 | Phobic | CIF |
| T4L | BNZ1 | 0.98 | 0.99 | 0.97 | 0.97 | 0.98 | 0.55 | 8.89 ± 0.37 | 6 | CIF | |
Ligand preparation
No stereocentre, protonation-state, or disconnected-fragment concerns detected.
Ligand structures
Sundefined stereocentreAcarboxylic acidNprimary/secondary aminePhphenolSO3sulfonic acidsaltsalt/disconnected fragment
BNZ1
MW 78 · cLogP 1.7 · TPSA 0
Download PDF · Download SMILES
Scaffolds: Bemis-Murcko, exact match first, then Tanimoto-clustered (Morgan r=2, 2048-bit, threshold 0.60) whole-group MCS as a verified fallback. Minimum highlighted substructure size: 8 heavy atoms. Stereocentre/ionizable-group highlighting from this campaign's own ligand-preparation check (see above).
Ranked predicted pIC50
Ranked confidence
pIC50 vs confidence score
Interaction counts by type
pIC50 vs binder probability
T4L: residue interaction fingerprint
T4L_BNZ1: binding site
| Interaction | Residue | Number | Chain | Distance |
|---|---|---|---|---|
| hydrophobic | LEU | 84 | A | 3.87 |
| hydrophobic | VAL | 87 | A | 3.64 |
| hydrophobic | ALA | 99 | A | 3.47 |
| hydrophobic | VAL | 111 | A | 3.44 |
| hydrophobic | LEU | 118 | A | 3.55 |
| hydrophobic | PHE | 153 | A | 3.84 |
Secondary structure shifts (apo vs holo)
| Family | Status | Detail |
|---|---|---|
| T4L | OK | 1 motif row(s) across 1 target(s), annotator=pfam |
- 1 target(s), 1 motif(s) compared
- Mean Ca RMSD: 0.31 A (median 0.31 A) — largest shift: 0.31 A at T4L_BNZ1 / Phage_lysozyme
- Mean centroid shift: 0.00 A
- Flagged phi/psi outlier residues: 0
- Kinase state changes detected: 0 DFG, 0 alphaC
| Identity | Shift | Backbone | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Family | Target | Ligand | Motif | Kind | Source | N res | RMSD (A) | Centroid delta (A) | Flagged phi/psi |
| T4L | T4L_BNZ1 | BNZ1 | Phage_lysozyme | loop | pfam | 140 | 0.31 | 0.00 | 0 |