› 4jxi

X-ray diffraction
2.29Å resolution

Directed evolution and rational design of a de novo designed esterase toward improved catalysis. Northeast Structural Genomics Consortium (NESG) Target OR184

Released:
DOI: 10.2210/pdb4jxi/pdb
PDB entry 4jxi coloured by chain, front view.
PDB entry 4jxi coloured by chain, side view.
PDB entry 4jxi coloured by chain, top view.
Source organism: synthetic construct
Entry authors: Kuzin A, Smith MD, Richter F, Lew S, Seetharaman R, Bryan C, Lech Z, Kiss G, Moretti R, Maglaqui M, Xiao R, Kohan E, Smith M, Everett JK, Nguyen R, Pande V, Hilvert D, Kornhaber G, Baker D, Montelione GT, Hunt JF, Tong L, Northeast Structural Genomics Consortium (NESG)

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-164646 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
design cystein esterase Chains: A, B
Molecule details ›
Chains: A, B
Length: 419 amino acids
Theoretical weight: 48.53 KDa
Source organism: synthetic construct
Expression system: Not provided
Structure domains: Periplasmic binding protein-like II

Ligands and Environments

3 bound ligands:
Ligand BR 5 x BR
Ligand GOL 1 x GOL
Ligand PE5 1 x PE5
1 modified residue:
Ligand MSE 34 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: P212121
Unit cell:
a: 63.201Å b: 90.122Å c: 137.349Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.165 0.232
Expression system: Not provided

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