› 5li6

X-ray diffraction
1.95Å resolution

Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide

Released:
DOI: 10.2210/pdb5li6/pdb
PDB 5li6 coloured by chain and viewed from the front.
PDB 5li6 coloured by chain and viewed from the side.
PDB 5li6 coloured by chain and viewed from the top.
Source organism: Mycobacterium tuberculosis CDC1551
Primary publication:
Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
Chenge JT, Duyet LV, Swami S, McLean KJ, Kavanagh ME, Coyne AG, Rigby SE, Cheesman MR, Girvan HM, Levy CW, Rupp B, von Kries JP, Abell C, Leys D, Munro AW
OpenAccess logo J. Biol. Chem. 292 1310-1329 (2017)
PMID: 27932461

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Putative cytochrome P450 126 Chains: A, B
Molecule details ›
Chains: A, B
Length: 414 amino acids
Theoretical weight: 46.01 KDa
Source organism: Mycobacterium tuberculosis CDC1551
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WPN8 (Residues: 1-414; Coverage: 100%)
Gene names: MT0802, cyp126
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 2 x HEM
Ligand 6XF 2 x 6XF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P21
Unit cell:
a: 69.62Å b: 59.66Å c: 118.47Å
α: 90° β: 98.03° γ: 90°
R-values:
R R work R free
0.189 0.186 0.242
Expression system: Escherichia coli

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Citations

2 review citations

Potential drug targets in the Mycobacterium tuberculosis cytochrome P450 system.
Ortiz de Montellano PR. (2018)
1 more