› 5wgy

X-ray diffraction
2Å resolution

Crystal Structure of MalA' C112S/C128S, malbrancheamide B complex

Released:
DOI: 10.2210/pdb5wgy/pdb
PDB entry 5wgy coloured by chain, front view.
PDB entry 5wgy coloured by chain, side view.
PDB entry 5wgy coloured by chain, top view.
Source organism: Malbranchea aurantiaca
Primary publication:
Function and Structure of MalA/MalA', Iterative Halogenases for Late-Stage C-H Functionalization of Indole Alkaloids.
Fraley AE, Garcia-Borràs M, Tripathi A, Khare D, Mercado-Marin EV, Tran H, Dan Q, Webb GP, Watts KR, Crews P, Sarpong R, Williams RM, Smith JL, Houk KN, Sherman DH
J Am Chem Soc 139 12060-12068 (2017)
PMID: 28777910

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-125733 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Flavin-dependent halogenase malA Chain: A
Molecule details ›
Chain: A
Length: 667 amino acids
Theoretical weight: 74.67 KDa
Source organism: Malbranchea aurantiaca
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: L0E155 (Residues: 1-667; Coverage: 100%)
Gene name: malA
Sequence domains: Tryptophan halogenase

Ligands and Environments

6 bound ligands:
Ligand FAD 1 x FAD
Ligand CD 3 x CD
Ligand ZN 1 x ZN
Ligand SO4 7 x SO4
Ligand CL 1 x CL
Ligand MB5 2 x MB5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: I222
Unit cell:
a: 79.313Å b: 120.846Å c: 170.341Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.163 0.161 0.206
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

Two-Component FAD-Dependent Monooxygenases: Current Knowledge and Biotechnological Opportunities.
Heine et al. (2018)
5 more

3 mentions without citation

Halogenases: a palette of emerging opportunities for synthetic biology-synthetic chemistry and C-H functionalisation.
Crowe et al. (2021)
2 more