› 6upi

X-ray diffraction
1.81Å resolution

Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe

Released:
DOI: 10.2210/pdb6upi/pdb
PDB entry 6upi coloured by chain, front view.
PDB entry 6upi coloured by chain, side view.
PDB entry 6upi coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Nguyen RC, Yang Y, Davis I, Liu A
ACS Catalysis 10 1628-1639 (2020)

Function and Biology Details

Reaction catalysed: 
Cyclo(L-tyrosyl-L-tyrosyl) + 2 reduced ferredoxin [iron-sulfur] cluster + 2 H(+) + O(2) = mycocyclosin + 2 oxidized ferredoxin [iron-sulfur] cluster + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162003 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mycocyclosin synthase Chain: A
Molecule details ›
Chain: A
Length: 395 amino acids
Theoretical weight: 43.17 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WPP7 (Residues: 2-396; Coverage: 100%)
Gene names: MTCY339.34c, Rv2276, cyp121
Sequence domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 1 x HEM
Ligand QFD 1 x QFD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 19-BM
Spacegroup: P6522
Unit cell:
a: 77.37Å b: 77.37Å c: 261.973Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.186 0.185 0.224
Expression system: Escherichia coli BL21(DE3)

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