› 7s3j

X-ray diffraction
1.94Å resolution

Crystal Structure of AspB P450 in complex with brevianamide F substrates

Released:
DOI: 10.2210/pdb7s3j/pdb
PDB entry 7s3j coloured by chain, front view.
PDB entry 7s3j coloured by chain, side view.
PDB entry 7s3j coloured by chain, top view.
Source organism: Streptomyces sp. NRRL S-1868
Primary publication:
Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Shende VV, Harris NR, Sanders JN, Newmister SA, Khatri Y, Movassaghi M, Houk KN, Sherman DH
Angew Chem Int Ed Engl (2023)
PMID: 36610039

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-216014 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
AspB Chains: A, B
Molecule details ›
Chains: A, B
Length: 401 amino acids
Theoretical weight: 43.73 KDa
Source organism: Streptomyces sp. NRRL S-1868
Expression system: Escherichia coli

Ligands and Environments

3 bound ligands:
Ligand HEM 2 x HEM
Ligand QRP 4 x QRP
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Unit cell:
a: 68.359Å b: 100.619Å c: 107.716Å
α: 90° β: 92.76° γ: 90°
R-values:
R R work R free
0.229 0.226 0.292
Expression system: Escherichia coli

Quick links

Citations

2 citation in other articles

Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Shende et al. (2023)
1 more