BoltzMaker Report

Campaign summary

Field	Value	Details
Input file	boltz_input.md	boltz_input.md
Proteins	1	2 protein block(s) in 1 group(s): ADRB2 (413 aa); AR2NG (413 aa)
Co-folded partners	1	GNAS (protein, 394 aa)
Ligands	2	ISO1 (SMILES); PRO1 (SMILES)
Pockets	0	none -- every ligand folded without a site constraint
Apo structure references	0	none -- no apo-vs-holo comparison in this campaign
Predictions	2	ADRB2_ISO1, AR2NG_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				Affinity		Confidence						Interactions			Structure
Protein	Partner	Ligand	Summary	Binder p	pIC50	Score	pTM	ipTM	Lig ipTM	PPI ipTM	pLDDT	H-bond	Phobic	π-stack	CIF
ADRB2	GNAS	ISO1		1.00	10.14 ± 0.34	0.79	0.83	0.83	0.99	0.82	0.78	9	8	1	CIF
ADRB2		PRO1		1.00	12.41 ± 0.21	0.83	0.85	0.99	0.99	0.00	0.79	3	7	1	CIF

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🎯 affinity · 🛡️ confidence: Likely binder (p ≥ 0.7) Uncertain (0.3-0.7) Likely non-binder (p < 0.3) High confidence (≥ 0.7) Moderate confidence (0.5-0.7) Low confidence (< 0.5)

Pockets

No named pockets in this campaign -- every ligand was placed without a site constraint.

Pocket	Protein	Ligands	Targets	Contacts
Unconstrained	ADRB2	ISO1	1	none -- ligand placed freely
Unconstrained	AR2NG	PRO1	1	none -- ligand placed freely

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

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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).

ADRB2_GNAS_ISO1: binding site

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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

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ADRB2_PRO1: binding site

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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

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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

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Landlord narration

2 of 2 target summaries written on-device by the Apple Neural Engine; 0 rendered from the template. Every number here is checked against the figures the analysis computed; a summary stating one it was not given was replaced by the template.

The adrb2_gs campaign predicted structures for two ADRB2 targets, ISO1 and PRO1. One of the two targets was marked caution and the other proceed. The campaign was not successful because one of the two targets carried at least one flag.

Targets	2 predicted, 2 with a ligand
Receptors	ADRB2
Ligands	ISO1, PRO1
Verdicts	1 caution, 1 proceed
Confidence	1 moderately determined, 1 well determined
Flagged	1 of 2
Pose validated	no experimental structure to compare against

Key findings

Of 2 targets, 1 are marked proceed, 1 caution and 0 discard.
1 of 2 targets are well determined; 1 are not.
1 of 2 targets carry at least one flag.

Highest predicted potency

PRO1 on ADRB2_PRO1, predicted pIC50 12.41
ISO1 on ADRB2_GNAS_ISO1, predicted pIC50 10.14

Caveats

Overall confidence is below the well-determined threshold, so the structure should be treated with caution.

Per target

Target	Verdict	Summary	Caveat	Written by
`ADRB2_ISO1`	caution	The structure is moderately determined, so it's not very reliable for making decisions. ISO1 is an agonist that binds to the receptor but has a high uncertainty about its potency	Overall confidence is below the well-determined threshold, so the structure should be treated with caution.	model
`AR2NG_PRO1`	proceed	Well determined, meaning that the predicted structure is likely to be correct. PRO1 is an unspecified ligand with a binder probability of 0.997 and predicted potency of 12.41, with no interaction analysis run.	The predicted structure is not supported by experimental data, as no interaction analysis was run.	model

Campaign summary

Summary table

Pockets

Ligand preparation

Ligand structures

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

ADRB2_PRO1: binding site

Secondary structure shifts (apo vs holo)

Per-motif Ca RMSD

Motif x target RMSD

Landlord narration

Key findings

Highest predicted potency

Caveats

Per target