› 3n7y

X-ray diffraction
2.02Å resolution

Crystal Structure of the Grb2 SH2 Domain in Complex with a 20-Membered Macrocyclic Ligand Having the Sequence pYVNV

Released:
DOI: 10.2210/pdb3n7y/pdb
PDB entry 3n7y coloured by chain, front view.
PDB entry 3n7y coloured by chain, side view.
PDB entry 3n7y coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Thermodynamic and Structural Effects of Macrocyclization as a Constraining Method in Protein-Ligand Interactions.
Delorbe JE, Clements JH, Whiddon BB, Martin SF
ACS Med Chem Lett 1 448-452 (2010)
PMID: 21116482

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
hetero tetramer
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158859 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Growth factor receptor-bound protein 2 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 98 amino acids
Theoretical weight: 11.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P62993 (Residues: 55-152; Coverage: 45%)
Gene names: ASH, GRB2
Sequence domains: SH2 domain
Structure domains: SH2 domain
20-membered peptide-like macrocyclic ligand Chains: D, E, F
Molecule details ›
Chains: D, E, F
Length: 5 amino acids
Theoretical weight: 701 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

No bound ligands
1 modified residue:
Ligand PTR 3 x PTR

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P3221
Unit cell:
a: 83.162Å b: 83.162Å c: 96.009Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.18 0.18 0.222
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

13 review citations

Counting on natural products for drug design.
Rodrigues et al. (2016)
12 more

2 mentions without citation

Thermodynamic and Structural Effects of Macrocyclization as a Constraining Method in Protein-Ligand Interactions.
Delorbe et al. (2010)
1 more