› 8tnd

X-ray diffraction
1.29Å resolution

De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo veliparib

Released:
DOI: 10.2210/pdb8tnd/pdb
PDB entry 8tnd coloured by chain, front view.
PDB entry 8tnd coloured by chain, side view.
PDB entry 8tnd coloured by chain, top view.
Source organism: synthetic construct
Primary publication:
De novo design of drug-binding proteins with predictable binding energy and specificity.
Lu L, Gou X, Tan SK, Mann SI, Yang H, Zhong X, Gazgalis D, Valdiviezo J, Jo H, Wu Y, Diolaiti ME, Ashworth A, Polizzi NF, DeGrado WF
Science 384 106-112 (2024)
PMID: 38574125

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-243484 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
De novo designed protein Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 147 amino acids
Theoretical weight: 16.2 KDa
Source organism: synthetic construct
Expression system: Escherichia coli BL21(DE3)

Ligands and Environments

2 bound ligands:
Ligand 78P 3 x 78P
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P6122
Unit cell:
a: 90.75Å b: 90.75Å c: 202.353Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.203 0.202 0.224
Expression system: Escherichia coli BL21(DE3)

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