› 2huw

X-ray diffraction
1.9Å resolution

X-ray crystal structure of the Grb2 SH2 domain complexed to a constrained and cyclopropane-derived ligand

Released:
DOI: 10.2210/pdb2huw/pdb
PDB entry 2huw coloured by chain, front view.
PDB entry 2huw coloured by chain, side view.
PDB entry 2huw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Ligand preorganization may be accompanied by entropic penalties in protein-ligand interactions.
Benfield AP, Teresk MG, Plake HR, DeLorbe JE, Millspaugh LE, Martin SF
Angew Chem Int Ed Engl 45 6830-5 (2006)
PMID: 17001728

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158852 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Growth factor receptor-bound protein 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 116 amino acids
Theoretical weight: 13.69 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P62993 (Residues: 53-162; Coverage: 51%)
Gene names: ASH, GRB2
Sequence domains: SH2 domain
Structure domains: SH2 domain

Ligands and Environments

2 bound ligands:
Ligand YVN 2 x YVN
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P21
Unit cell:
a: 31.824Å b: 85.49Å c: 41.436Å
α: 90° β: 92.6° γ: 90°
R-values:
R R work R free
0.195 0.195 0.227
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Molecular recognition in chemical and biological systems.
Persch et al. (2015)
3 more

3 mentions without citation

Protein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradox.
Li et al. (2018)
2 more