› 1ndw

X-ray diffraction
2Å resolution

Crystal Structure of Adenosine Deaminase Complexed with FR221647

Released:
DOI: 10.2210/pdb1ndw/pdb
PDB entry 1ndw coloured by chain, front view.
PDB entry 1ndw coloured by chain, side view.
PDB entry 1ndw coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
A highly potent non-nucleoside adenosine deaminase inhibitor: efficient drug discovery by intentional lead hybridization.
Terasaka T, Kinoshita T, Kuno M, Nakanishi I
J Am Chem Soc 126 34-5 (2004)
PMID: 14709046

Function and Biology Details

Reaction catalysed: 
2'-deoxyadenosine + H(2)O = 2'-deoxyinosine + NH(3)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-157515 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Adenosine deaminase Chain: A
Molecule details ›
Chain: A
Length: 356 amino acids
Theoretical weight: 40.34 KDa
Source organism: Bos taurus
UniProt:
  • Canonical: P56658 (Residues: 2-357; Coverage: 98%)
Gene name: ADA
Sequence domains: Adenosine deaminase
Structure domains: Metal-dependent hydrolases

Ligands and Environments

2 bound ligands:
Ligand ZN 1 x ZN
Ligand FR2 1 x FR2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL24XU
Spacegroup: P43212
Unit cell:
a: 77.63Å b: 77.63Å c: 135.66Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.206 0.206 0.218

Quick links

Citations

7 review citations

HIV-1 NNRTIs: structural diversity, pharmacophore similarity, and implications for drug design.
Zhan et al. (2013)
6 more

9 mentions without citation

Benchmarking sets for molecular docking.
Huang et al. (2006)
8 more