AGROS — Lead Explorer

Three BoltzGen-designed peptides vs phospholipase A2 (1POC). Active-site definition from fpocket on the experimental structure.

RANK 01 Binder 1

BOLTZ-2 AFFINITY

-1.42

kcal/mol · P(bind) 0.848

CHAI-1 SCORE

0.448

aggregate · ipTM 0.340

PROTENIX SCORE

0.102

ranking · ipTM 0.096

GNINA DOCKING

1.91

vina kcal/mol · CNN 0.362

EST. KD

90.54 mM

298 K · Boltz-2 ΔG -1.42 kcal/mol

NETSOLP SOLUBILITY

0.800

P(soluble in E. coli) · NetSolP-D

NETSOLP USABILITY

0.316

P(purifiable) · expressibility proxy

PNVFTSLGATPEEIREALELNK

RESIDUE ANALYSIS

3D COMPLEX

Binder (chain A) · Target (chain B) · rank1_design_spec_0.cif · IG hotspots: 1, 22. Drag to rotate.

MOLECULAR STRUCTURE

Binder 1 • PNVFTSLGATPEEIREALELNK • 22 amino acids
Critical positions: 1, 22 (highlighted in red)

Shows actual amino acid side chains (R groups)

RANK 02 Binder 2

BOLTZ-2 AFFINITY

-1.96

kcal/mol · P(bind) 0.926

CHAI-1 SCORE

0.481

aggregate · ipTM 0.380

PROTENIX SCORE

0.282

ranking · ipTM 0.308

GNINA DOCKING

-0.66

vina kcal/mol · CNN 0.263

EST. KD

36.78 mM

298 K · Boltz-2 ΔG -1.96 kcal/mol

NETSOLP SOLUBILITY

0.864

P(soluble in E. coli) · NetSolP-D

NETSOLP USABILITY

0.499

P(purifiable) · expressibility proxy

KYADVLGVSEEEFEKLKKEILG

RESIDUE ANALYSIS

3D COMPLEX

Binder (chain A) · Target (chain B) · rank2_design_spec_2.cif · IG hotspots: 22. Drag to rotate.

MOLECULAR STRUCTURE

Binder 2 • KYADVLGVSEEEFEKLKKEILG • 22 amino acids
Critical positions: 22 (highlighted in red)

Shows actual amino acid side chains (R groups)

RANK 03 Binder 3

BOLTZ-2 AFFINITY

-1.04

kcal/mol · P(bind) 0.858

CHAI-1 SCORE

0.425

aggregate · ipTM 0.306

PROTENIX SCORE

0.107

ranking · ipTM 0.104

GNINA DOCKING

-1.11

vina kcal/mol · CNN 0.396

EST. KD

174.08 mM

298 K · Boltz-2 ΔG -1.04 kcal/mol

NETSOLP SOLUBILITY

0.779

P(soluble in E. coli) · NetSolP-D

NETSOLP USABILITY

0.312

P(purifiable) · expressibility proxy

GDVDIAVAAPPEKLEELLA

RESIDUE ANALYSIS

3D COMPLEX

Binder (chain A) · Target (chain B) · rank3_design_spec_1.cif · IG hotspots: 1, 19. Drag to rotate.

MOLECULAR STRUCTURE

Binder 3 • GDVDIAVAAPPEKLEELLA • 19 amino acids
Critical positions: 1, 19 (highlighted in red)

Shows actual amino acid side chains (R groups)