› 4duf

X-ray diffraction
1.8Å resolution

cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin

Released:
DOI: 10.2210/pdb4duf/pdb
PDB entry 4duf coloured by chain, front view.
PDB entry 4duf coloured by chain, side view.
PDB entry 4duf coloured by chain, top view.
Source organism: Priestia megaterium
Primary publication:
Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
Brustad EM, Lelyveld VS, Snow CD, Crook N, Jung ST, Martinez FM, Scholl TJ, Jasanoff A, Arnold FH
J Mol Biol 422 245-62 (2012)
PMID: 22659321

Function and Biology Details

Reactions catalysed: 
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
NADPH + n oxidized hemoprotein = NADP(+) + n reduced hemoprotein
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-147079 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bifunctional cytochrome P450/NADPH--P450 reductase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 471 amino acids
Theoretical weight: 53.85 KDa
Source organism: Priestia megaterium
Expression system: Escherichia coli
UniProt:
  • Canonical: P14779 (Residues: 2-464; Coverage: 44%)
Gene names: BG04_163, cyp102, cyp102A1
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
1 bound ligand:
Ligand SRO 4 x SRO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P21
Unit cell:
a: 79.691Å b: 150.492Å c: 87.707Å
α: 90° β: 90.32° γ: 90°
R-values:
R R work R free
0.165 0.163 0.203
Expression system: Escherichia coli

Quick links

Citations

11 review citations

A review of responsive MRI contrast agents: 2005-2014.
Hingorani et al. (2015)
10 more

1 mention without citation

Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
Brustad et al. (2012)