› 4i7k

X-ray diffraction
1.72Å resolution

T4 Lysozyme L99A/M102H with toluene bound

Released:
DOI: 10.2210/pdb4i7k/pdb
PDB entry 4i7k coloured by chain, front view.
PDB entry 4i7k coloured by chain, side view.
PDB entry 4i7k coloured by chain, top view.
Source organism: Escherichia virus T4
Primary publication:
The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
Merski M, Shoichet BK
J Med Chem 56 2874-84 (2013)
PMID: 23473072

Function and Biology Details

Reaction catalysed: 
Hydrolysis of (1->4)-beta-linkages between N-acetylmuramic acid and N-acetyl-D-glucosamine residues in a peptidoglycan and between N-acetyl-D-glucosamine residues in chitodextrins
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133020 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Endolysin Chains: A, B
Molecule details ›
Chains: A, B
Length: 187 amino acids
Theoretical weight: 21.4 KDa
Source organism: Escherichia virus T4
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00720 (Residues: 1-164; Coverage: 100%)
Gene name: E
Sequence domains: Phage lysozyme
Structure domains: Lysozyme

Ligands and Environments

5 bound ligands:
Ligand BME 6 x BME
Ligand MBN 2 x MBN
Ligand SO4 5 x SO4
Ligand ACT 4 x ACT
Ligand HED 1 x HED
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P21
Unit cell:
a: 48.32Å b: 75.55Å c: 52.76Å
α: 90° β: 93.21° γ: 90°
R-values:
R R work R free
0.169 0.168 0.2
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
4 other articles

1 mention without citation

Protein-ligand binding with the coarse-grained Martini model.
Souza et al. (2020)