› 3nz1

X-ray diffraction
1.56Å resolution

Crystal Structure of Kemp Elimination Catalyst 1A53-2 Complexed with Transition State Analog 5-Nitro Benzotriazole

Released:
DOI: 10.2210/pdb3nz1/pdb
PDB entry 3nz1 coloured by chain, front view.
PDB entry 3nz1 coloured by chain, side view.
PDB entry 3nz1 coloured by chain, top view.
Source organism: Saccharolobus solfataricus
Primary publication:
Iterative approach to computational enzyme design.
Privett HK, Kiss G, Lee TM, Blomberg R, Chica RA, Thomas LM, Hilvert D, Houk KN, Mayo SL
Proc Natl Acad Sci U S A 109 3790-5 (2012)
PMID: 22357762

Function and Biology Details

Reaction catalysed: 
1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate = 1-C-(3-indolyl)-glycerol 3-phosphate + CO(2) + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170286 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Indole-3-glycerol phosphate synthase Chain: A
Molecule details ›
Chain: A
Length: 261 amino acids
Theoretical weight: 30.01 KDa
Source organism: Saccharolobus solfataricus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q06121 (Residues: 1-248; Coverage: 100%)
Gene names: SSO0895, trpC
Sequence domains: Indole-3-glycerol phosphate synthase
Structure domains: Aldolase class I

Ligands and Environments

3 bound ligands:
Ligand 3NY 1 x 3NY
Ligand SO4 6 x SO4
Ligand TLA 3 x TLA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P3121
Unit cell:
a: 60.72Å b: 60.72Å c: 120.18Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.174 0.172 0.21
Expression system: Escherichia coli

Quick links

Citations

43 review citations

Computational enzyme design.
Kiss et al. (2013)
42 more

1 mention without citation

Iterative approach to computational enzyme design.
Privett et al. (2012)