Campaign summary
| Field | Value | Details |
|---|---|---|
| Input file | boltz_input.md | boltz_input.md |
| Proteins | 2 | ADRB2 (413 aa); AR2NG (413 aa) |
| Partners | 1 | GNAS (protein, 394 aa) |
| Ligands | 2 | ISO1 (SMILES); PRO1 (SMILES) |
| Targets (protein x ligand) | 2 | ADRB2_GNAS_ISO1, ADRB2_PRO1 |
| Predict affinity | yes | pIC50 predicted for every target |
| Ligand chemistry | 2 of 2 flagged | ISO1, PRO1 -- see "Ligand preparation" below |
| Boltz predict runtime | 1h 53m 29s | across 2 run invocations |
| 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 | Partner | Ligand | Summary | Score | pTM | ipTM | Lig ipTM | PPI ipTM | pLDDT | Binder p | pIC50 | H-bond | Phobic | π-stack | CIF |
| ADRB2 | GNAS | ISO1 | 0.79 | 0.83 | 0.83 | 0.99 | 0.82 | 0.78 | 1.00 | 10.14 ± 0.34 | 9 | 8 | 1 | CIF | |
| ADRB2 | PRO1 | 0.83 | 0.85 | 0.99 | 0.99 | 0.00 | 0.79 | 1.00 | 12.41 ± 0.21 | 3 | 7 | 1 | CIF | ||
Ligand preparation
2 of 2 ligand(s) flagged for chemistry review -- these are advisory, not errors; verify the input SMILES reflects what you intended before trusting the results below.
| Ligand | Chemistry notes |
|---|---|
| ISO1 | undefined stereocentre(s) at atom index 5; ionizable group(s) present (primary/secondary amine, phenol) -- verify the SMILES reflects your intended protonation state |
| PRO1 | undefined stereocentre(s) at atom index 5; ionizable group(s) present (primary/secondary amine) -- verify the SMILES reflects your intended protonation state |
Ligand structures
No shared scaffold or substructure detected across the set -- ligands are structurally distinct.
Sundefined stereocentreAcarboxylic acidNprimary/secondary aminePhphenolSO3sulfonic acidsaltsalt/disconnected fragment
ISO1SNPh
MW 211 · cLogP 1.1 · TPSA 73
PRO1SN
MW 259 · cLogP 2.6 · TPSA 41
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
Family x ligand selectivity
pIC50 vs confidence score
Interaction counts by type
pIC50 vs binder probability
ADRB2_GNAS: residue interaction fingerprint
ADRB2: residue interaction fingerprint
ADRB2_GNAS_ISO1: binding site
| Interaction | Residue | Number | Chain | Distance |
|---|---|---|---|---|
| hydrogen bonds | SER | 203 | A | 3.10 |
| hydrogen bonds | TYR | 316 | A | 3.90 |
| hydrogen bonds | ASN | 312 | A | 2.65 |
| hydrogen bonds | ASN | 312 | A | 3.21 |
| hydrogen bonds | ASN | 293 | A | 3.18 |
| hydrogen bonds | SER | 207 | A | 3.09 |
| hydrogen bonds | SER | 207 | A | 3.09 |
| hydrogen bonds | SER | 203 | A | 3.10 |
| hydrogen bonds | TYR | 316 | A | 3.90 |
| hydrophobic | TRP | 109 | A | 3.94 |
| hydrophobic | PHE | 193 | A | 3.86 |
| hydrophobic | PHE | 193 | A | 3.97 |
| hydrophobic | VAL | 117 | A | 3.89 |
| hydrophobic | VAL | 117 | A | 3.80 |
| hydrophobic | VAL | 114 | A | 3.84 |
| hydrophobic | THR | 110 | A | 3.82 |
| hydrophobic | PHE | 289 | A | 3.74 |
| pi stacks | PHE | 290 | A | 5.20 |
ADRB2_PRO1: binding site
| Interaction | Residue | Number | Chain | Distance |
|---|---|---|---|---|
| hydrogen bonds | ASN | 312 | A | 2.67 |
| hydrogen bonds | ASN | 312 | A | 2.91 |
| hydrogen bonds | TYR | 316 | A | 3.90 |
| hydrophobic | TRP | 109 | A | 3.88 |
| hydrophobic | THR | 110 | A | 3.86 |
| hydrophobic | VAL | 114 | A | 3.45 |
| hydrophobic | VAL | 117 | A | 3.97 |
| hydrophobic | PHE | 193 | A | 3.97 |
| hydrophobic | PHE | 193 | A | 3.76 |
| hydrophobic | PHE | 289 | A | 3.99 |
| pi stacks | PHE | 290 | A | 4.72 |
Secondary structure shifts (apo vs holo)
| Family | Status | Detail |
|---|---|---|
| ADRB2_GNAS | OK | 14 motif row(s) across 1 target(s), annotator=gpcr |
| ADRB2 | OK | 14 motif row(s) across 1 target(s), annotator=gpcr |
- 2 target(s), 28 motif(s) compared
- Mean Ca RMSD: 3.49 A (median 0.95 A) — largest shift: 33.07 A at ADRB2_GNAS_ISO1 / ECL3
- Mean centroid shift: 2.98 A
- Flagged phi/psi outlier residues: 30
- Kinase state changes detected: 0 DFG, 0 alphaC
| Identity | Shift | Helix geometry | Backbone | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Family | Target | Ligand | Motif | Kind | Source | N res | RMSD (A) | Centroid delta (A) | Axis rot (deg) | Kink apo (deg) | Kink holo (deg) | Kink delta (deg) | Flagged phi/psi |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | H8 | helix | gpcr | 13 | 1.69 | 1.43 | 8.22 | 25.89 | 20.90 | -4.99 | 1 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM1 | helix | gpcr | 33 | 1.74 | 0.89 | 4.47 | 6.12 | 12.55 | 6.43 | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM2 | helix | gpcr | 31 | 0.70 | 0.41 | 2.06 | 20.09 | 17.08 | -3.01 | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM3 | helix | gpcr | 36 | 1.03 | 0.71 | 1.98 | 15.02 | 11.97 | -3.06 | 2 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM4 | helix | gpcr | 27 | 1.00 | 0.57 | 2.87 | 10.96 | 17.92 | 6.96 | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM5 | helix | gpcr | 34 | 1.52 | 0.92 | 3.58 | 9.31 | 11.79 | 2.48 | 1 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM6 | helix | gpcr | 37 | 5.84 | 3.28 | 14.39 | 31.68 | 27.14 | -4.55 | 3 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | TM7 | helix | gpcr | 25 | 2.17 | 1.46 | 4.68 | 28.61 | 17.87 | -10.74 | 3 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | ECL1 | loop | gpcr | 4 | 0.56 | 0.37 | N/A | N/A | N/A | N/A | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | ECL2 | loop | gpcr | 3 | 0.58 | 0.52 | N/A | N/A | N/A | N/A | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | ECL3 | loop | gpcr | 1 | 33.07 | 33.07 | N/A | N/A | N/A | N/A | 1 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | H8loop | loop | gpcr | 2 | 1.48 | 0.71 | N/A | N/A | N/A | N/A | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | ICL1 | loop | gpcr | 4 | 1.73 | 1.72 | N/A | N/A | N/A | N/A | 0 |
| ADRB2_GNAS | ADRB2_GNAS_ISO1 | ISO1 | ICL2 | loop | gpcr | 8 | 5.24 | 3.48 | N/A | N/A | N/A | N/A | 6 |
| ADRB2 | ADRB2_PRO1 | PRO1 | H8 | helix | gpcr | 13 | 0.50 | 0.42 | 1.89 | 25.89 | 25.29 | -0.59 | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM1 | helix | gpcr | 33 | 0.58 | 0.08 | 0.87 | 6.12 | 8.13 | 2.01 | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM2 | helix | gpcr | 31 | 0.25 | 0.08 | 0.25 | 20.09 | 17.40 | -2.69 | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM3 | helix | gpcr | 36 | 0.53 | 0.21 | 1.41 | 15.02 | 15.02 | 0.00 | 1 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM4 | helix | gpcr | 27 | 0.41 | 0.32 | 0.68 | 10.96 | 11.48 | 0.52 | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM5 | helix | gpcr | 34 | 0.69 | 0.56 | 0.84 | 9.31 | 9.52 | 0.22 | 1 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM6 | helix | gpcr | 37 | 3.06 | 1.13 | 3.32 | 31.68 | 28.93 | -2.75 | 4 |
| ADRB2 | ADRB2_PRO1 | PRO1 | TM7 | helix | gpcr | 25 | 0.50 | 0.16 | 1.10 | 28.61 | 24.03 | -4.59 | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | ECL1 | loop | gpcr | 4 | 0.49 | 0.36 | N/A | N/A | N/A | N/A | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | ECL2 | loop | gpcr | 3 | 0.60 | 0.53 | N/A | N/A | N/A | N/A | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | ECL3 | loop | gpcr | 1 | 24.76 | 24.76 | N/A | N/A | N/A | N/A | 1 |
| ADRB2 | ADRB2_PRO1 | PRO1 | H8loop | loop | gpcr | 2 | 0.91 | 0.56 | N/A | N/A | N/A | N/A | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | ICL1 | loop | gpcr | 4 | 0.58 | 0.54 | N/A | N/A | N/A | N/A | 0 |
| ADRB2 | ADRB2_PRO1 | PRO1 | ICL2 | loop | gpcr | 8 | 5.60 | 4.11 | N/A | N/A | N/A | N/A | 6 |