› 1u33

X-ray diffraction
1.95Å resolution

In situ extension as an approach for identifying novel alpha-amylase inhibitors

Released:
DOI: 10.2210/pdb1u33/pdb
PDB entry 1u33 coloured by chain, front view.
PDB entry 1u33 coloured by chain, side view.
PDB entry 1u33 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
In situ extension as an approach for identifying novel alpha-amylase inhibitors.
Numao S, Damager I, Li C, Wrodnigg TM, Begum A, Overall CM, Brayer GD, Withers SG
J Biol Chem 279 48282-91 (2004)
PMID: 15304511

Function and Biology Details

Reaction catalysed: 
Endohydrolysis of (1->4)-alpha-D-glucosidic linkages in polysaccharides containing three or more (1->4)-alpha-linked D-glucose units
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138163 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pancreatic alpha-amylase Chain: A
Molecule details ›
Chain: A
Length: 496 amino acids
Theoretical weight: 55.93 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P04746 (Residues: 16-511; Coverage: 100%)
Gene name: AMY2A
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand NAG 1 x NAG
Ligand LM2 1 x LM2
Ligand CA 1 x CA
Ligand CL 1 x CL
1 modified residue:
Ligand PCA 1 x PCA

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P212121
Unit cell:
a: 52.2Å b: 67.4Å c: 130.2Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.183 0.227
Expression system: Komagataella pastoris

Quick links

Citations

2 review citations

Analysis of carbohydrates and glycoconjugates by matrix-assisted laser desorption/ionization mass spectrometry: An update for 2003-2004.
Harvey DJ. (2009)
1 more

3 mentions without citation

Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges.
Guedes et al. (2018)
2 more