› 4dz3

X-ray diffraction
2Å resolution

Crystal structure of a Peptidyl-prolyl cis-trans isomerase with surface mutation M61H from Burkholderia pseudomallei complexed with FK506

Released:
DOI: 10.2210/pdb4dz3/pdb
PDB entry 4dz3 coloured by chain, front view.
PDB entry 4dz3 coloured by chain, side view.
PDB entry 4dz3 coloured by chain, top view.
Source organism: Burkholderia pseudomallei 1710b
Primary publication:
A structural biology approach enables the development of antimicrobials targeting bacterial immunophilins.
Begley DW, Fox D, Jenner D, Juli C, Pierce PG, Abendroth J, Muruthi M, Safford K, Anderson V, Atkins K, Barnes SR, Moen SO, Raymond AC, Stacy R, Myler PJ, Staker BL, Harmer NJ, Norville IH, Holzgrabe U, Sarkar-Tyson M, Edwards TE, Lorimer DD
Antimicrob Agents Chemother 58 1458-67 (2014)
PMID: 24366729

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-174637 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase Chains: A, B
Molecule details ›
Chains: A, B
Length: 113 amino acids
Theoretical weight: 11.9 KDa
Source organism: Burkholderia pseudomallei 1710b
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q3JK38 (Residues: 2-113; Coverage: 99%)
Gene name: BURPS1710b_A0907
Sequence domains: FKBP-type peptidyl-prolyl cis-trans isomerase
Structure domains: Chitinase A; domain 3

Ligands and Environments

4 bound ligands:
Ligand FK5 2 x FK5
Ligand CA 2 x CA
Ligand EDO 6 x EDO
Ligand ACT 5 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: C2221
Unit cell:
a: 48.98Å b: 106.58Å c: 107.16Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.192 0.219
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Recent contributions of structure-based drug design to the development of antibacterial compounds.
Staker et al. (2015)
1 more

1 mention without citation

A structural biology approach enables the development of antimicrobials targeting bacterial immunophilins.
Begley et al. (2014)