6YQA

Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol aziridine inhibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.67 Å
  • R-Value Free: 0.201 
  • R-Value Work: 0.172 

Starting Model: experimental
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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.

Chen, Y.Armstrong, Z.Artola, M.Florea, B.I.Kuo, C.L.de Boer, C.Rasmussen, M.S.Abou Hachem, M.van der Marel, G.A.Codee, J.D.C.Aerts, J.M.F.G.Davies, G.J.Overkleeft, H.S.

(2021) J Am Chem Soc 143: 2423-2432

  • DOI: https://doi.org/10.1021/jacs.0c13059
  • Primary Citation of Related Structures:  
    6YQ7, 6YQ9, 6YQA, 6YQB, 6YQC

  • PubMed Abstract: 

    Amylases are key enzymes in the processing of starch in many kingdoms of life. They are important catalysts in industrial biotechnology where they are applied in, among others, food processing and the production of detergents. In man amylases are the first enzymes in the digestion of starch to glucose and arguably also the preferred target in therapeutic strategies aimed at the treatment of type 2 diabetes patients through down-tuning glucose assimilation. Efficient and sensitive assays that report selectively on retaining amylase activities irrespective of the nature and complexity of the biomaterial studied are of great value both in finding new and effective human amylase inhibitors and in the discovery of new microbial amylases with potentially advantageous features for biotechnological application. Activity-based protein profiling (ABPP) of retaining glycosidases is inherently suited for the development of such an assay format. We here report on the design and synthesis of 1,6- epi -cyclophellitol-based pseudodisaccharides equipped with a suite of reporter entities and their use in ABPP of retaining amylases from human saliva, murine tissue as well as secretomes from fungi grown on starch. The activity and efficiency of the inhibitors and probes are substantiated by extensive biochemical analysis, and the selectivity for amylases over related retaining endoglycosidases is validated by structural studies.


  • Organizational Affiliation

    Department of Chemistry, York Structural Biology Laboratory, University of York, Heslington, York YO10 5DD, United Kingdom.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Alpha-amylaseA [auth AAA],
B [auth BBB]
499Aspergillus oryzaeMutation(s): 0 
Gene Names: OAory_01097160
EC: 3.2.1.1
UniProt
Find proteins for A0A1S9DH83 (Aspergillus oryzae)
Explore A0A1S9DH83 
Go to UniProtKB:  A0A1S9DH83
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A1S9DH83
Glycosylation
Glycosylation Sites: 1
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
P9Q
Query on P9Q

Download Ideal Coordinates CCD File 
H [auth AAA],
O [auth BBB]
(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
C15 H32 N2 O4
HEJOCOWXPPQFHY-XPABHHOTSA-N
NAG
Query on NAG

Download Ideal Coordinates CCD File 
C [auth AAA],
J [auth BBB]
2-acetamido-2-deoxy-beta-D-glucopyranose
C8 H15 N O6
OVRNDRQMDRJTHS-FMDGEEDCSA-N
GLC
Query on GLC

Download Ideal Coordinates CCD File 
G [auth AAA],
N [auth BBB]
alpha-D-glucopyranose
C6 H12 O6
WQZGKKKJIJFFOK-DVKNGEFBSA-N
EDO
Query on EDO

Download Ideal Coordinates CCD File 
D [auth AAA],
E [auth AAA],
K [auth BBB],
L [auth BBB],
M [auth BBB]
1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
CA
Query on CA

Download Ideal Coordinates CCD File 
F [auth AAA],
I [auth BBB]
CALCIUM ION
Ca
BHPQYMZQTOCNFJ-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.67 Å
  • R-Value Free: 0.201 
  • R-Value Work: 0.172 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 65.684α = 90
b = 103.32β = 103.827
c = 75.508γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Biotechnology and Biological Sciences Research Council (BBSRC)United KingdomBB/R001162/1

Revision History  (Full details and data files)

  • Version 1.0: 2021-02-24
    Type: Initial release
  • Version 1.1: 2024-01-24
    Changes: Data collection, Database references, Derived calculations, Refinement description
  • Version 1.2: 2024-11-20
    Changes: Structure summary