› 4g50

X-ray diffraction
1.75Å resolution

Crystal structure of a SMT fusion Peptidyl-prolyl cis-trans isomerase with surface mutation D44G from Burkholderia pseudomallei complexed with CJ168

Released:
DOI: 10.2210/pdb4g50/pdb
PDB entry 4g50 coloured by chain, front view.
PDB entry 4g50 coloured by chain, side view.
PDB entry 4g50 coloured by chain, top view.
Source organisms:
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:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171335 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase; Ubiquitin-like protein SMT3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 209 amino acids
Theoretical weight: 22.94 KDa
Source organisms: Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q12306 (Residues: 13-98; Coverage: 85%)
  • Canonical: Q3JK38 (Residues: 2-113; Coverage: 99%)
Gene names: BURPS1710b_A0907, D9719.15, SMT3, YDR510W
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 861 2 x 861
Ligand FMT 4 x FMT
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P1
Unit cell:
a: 33.63Å b: 35.11Å c: 75.15Å
α: 91.54° β: 99.9° γ: 97.23°
R-values:
R R work R free
0.172 0.17 0.219
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

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

2 mentions without citation

Design of an expression system to enhance MBP-mediated crystallization.
Jin et al. (2017)
1 more