› 4f2v

X-ray diffraction
2.49Å resolution

Crystal Structure of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR165

Released:
DOI: 10.2210/pdb4f2v/pdb
PDB entry 4f2v coloured by chain, front view.
PDB entry 4f2v coloured by chain, side view.
PDB entry 4f2v 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
OpenAccess logo Nat Chem Biol 10 386-91 (2014)
PMID: 24705591

Function and Biology Details

Reaction catalysed: 
5,10-methylenetetrahydrofolate + dUMP = dihydrofolate + dTMP
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-141681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate synthase Chains: A, B
Molecule details ›
Chains: A, B
Length: 272 amino acids
Theoretical weight: 31.62 KDa
Source organism: synthetic construct
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A884 (Residues: 1-264; Coverage: 100%)
Gene names: JW2795, b2827, thyA
Sequence domains: Thymidylate synthase
Structure domains: Thymidylate synthase/dCMP hydroxymethylase domain

Ligands and Environments

2 bound ligands:
Ligand LMU 2 x LMU
Ligand PEG 1 x PEG
2 modified residues:
Ligand CXM 2 x CXM
Ligand MSE 14 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4C
Spacegroup: P212121
Unit cell:
a: 51.447Å b: 83.591Å c: 126.617Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.179 0.248
Expression system: Escherichia coli

Quick links

Citations

7 review citations

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

2 mentions without citation

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