3ZJ6

Crystal of Raucaffricine Glucosidase in complex with inhibitor

Summary for 3ZJ6

• Entry DOI: 10.2210/pdb3zj6/pdb
• Related: 3ZJ7 3ZJ8
• Descriptor: RAUCAFFRICINE-O-BETA-D-GLUCOSIDASE, SULFATE ION, (1R,2S,3S,4R,5R)-4-(cyclohexylmethylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol, ... (4 entities in total)
• Functional Keywords: hydrolase, rg, inhibitor, alkaloid
• Biological source: RAUVOLFIA SERPENTINA (SERPENTWOOD)
• Total number of polymer chains: 2
• Total formula weight: 122816.86

Authors

Xia, L.,Lin, H.,Panjikar, S.,Ruppert, M.,Castiglia, A.,Rajendran, C.,Wang, M.,Schuebel, H.,Warzecha, H.,Jaeger, V.,Stoeckigt, J. (deposition date: 2013-01-17, release date: 2014-01-29, Last modification date: 2023-12-20)

Primary citation

Xia, L.,Lin, H.,Staniek, A.,Panjikar, S.,Ruppert, M.,Hilgers, P.,Williardt, J.,Rajendran, C.,Wang, M.,Warzecha, H.,Jager, V.,Stockigt, J.
Ligand Structures of Synthetic Deoxa-Pyranosylamines with Raucaffricine and Strictosidine Glucosidases Provide Structural Insights Into Their Binding and Inhibitory Behaviours.
J.Enzyme.Inhib.Med.Chem., 30:472-, 2015

PubMed Abstract: Insight into the structure and inhibition mechanism of O-β-d-glucosidases by deoxa-pyranosylamine type inhibitors is provided by X-ray analysis of complexes between raucaffricine and strictosidine glucosidases and N-(cyclohexylmethyl)-, N-(cyclohexyl)- and N-(bromobenzyl)-β-d-gluco-1,5-deoxa-pyranosylamine. All inhibitors anchored exclusively in the catalytic active site by competition with appropriate enzyme substrates. Thus facilitated prospective elucidation of the binding networks with residues located at <3.9 Å distance will enable the development of potent inhibitors suitable for the production of valuable alkaloid glucosides, raucaffricine and strictosidine, by means of synthesis in Rauvolfia serpentina cell suspension cultures.

PubMed: 25140865
DOI: 10.3109/14756366.2014.949252

Experimental method

X-RAY DIFFRACTION (2.4 Å)