› 4jvv

X-ray diffraction
2.29Å resolution

Crystal structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1, covalently bound with diisopropyl fluorophosphate (DFP), Northeast Structural Genomics Consortium (NESG) Target OR273

Released:
DOI: 10.2210/pdb4jvv/pdb
PDB entry 4jvv coloured by chain, front view.
PDB entry 4jvv coloured by chain, side view.
PDB entry 4jvv coloured by chain, top view.
Source organism: synthetic construct
Primary publication:
Design of activated serine-containing catalytic triads with atomic-level accuracy.
Rajagopalan S, Wang C, Yu K, Kuzin AP, Richter F, Lew S, Miklos AE, Matthews ML, Seetharaman J, Su M, Hunt JF, Cravatt BF, Baker D
Nat Chem Biol 10 386-91 (2014)
PMID: 24705591

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-164643 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
evolved variant of the computationally designed serine hydrolase Chain: A
Molecule details ›
Chain: A
Length: 159 amino acids
Theoretical weight: 17 KDa
Source organism: synthetic construct
Expression system: Escherichia coli BL21(DE3)
Structure domains: Leucine Aminopeptidase, subunit E, domain 1

Ligands and Environments

No bound ligands
2 modified residues:
Ligand MSE 2 x MSE
Ligand SVY 1 x SVY

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: C2
Unit cell:
a: 70.153Å b: 67.668Å c: 37.537Å
α: 90° β: 94.35° γ: 90°
R-values:
R R work R free
0.195 0.192 0.244
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 review citations

Advances in the directed evolution of proteins.
Lane et al. (2014)
6 more

1 mention without citation

Design of activated serine-containing catalytic triads with atomic-level accuracy.
Rajagopalan et al. (2014)