› 6gvr

X-ray diffraction
1.85Å resolution

TAILSPIKE PROTEIN MUTANT E372Q (DELTA N471/S472) OF E. COLI BACTERIOPHAGE HK620 IN COMPLEX WITH PENTASACCHARIDE

Released:
DOI: 10.2210/pdb6gvr/pdb
PDB entry 6gvr coloured by chain, front view.
PDB entry 6gvr coloured by chain, side view.
PDB entry 6gvr coloured by chain, top view.
Source organism: Enterobacteria phage HK620
Primary publication:
Solvent Networks Tune Thermodynamics of Oligosaccharide Complex Formation in an Extended Protein Binding Site.
Kunstmann S, Gohlke U, Broeker NK, Roske Y, Heinemann U, Santer M, Barbirz S
J Am Chem Soc 140 10447-10455 (2018)
PMID: 30044908

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189615 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Bacteriophage P22 tailspike N-terminal domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 597 amino acids
Theoretical weight: 64.39 KDa
Source organism: Enterobacteria phage HK620
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q9AYY6 (Residues: 112-710; Coverage: 84%)
Gene name: 9
Sequence domains: Phage spike trimer
Structure domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NDG, GLA, GLC, RAM, NAG
Carbohydrate polymer
3 bound ligands:
Ligand TRS 1 x TRS
Ligand FMT 4 x FMT
Ligand NA 2 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P321
Unit cell:
a: 74.164Å b: 74.164Å c: 174.845Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.151 0.149 0.197
Expression system: Escherichia coli BL21

Quick links

Citations

2 review citations

Forces Driving a Magic Bullet to Its Target: Revisiting the Role of Thermodynamics in Drug Design, Development, and Optimization.
Minetti et al. (2022)
1 more