4DV9

Crystal structure of BACE1 with its inhibitor

Summary for 4DV9

• Entry DOI: 10.2210/pdb4dv9/pdb
• Related: 3UQP 3UQR 3UQU 3UQW 3UQX 4DVF
• Related PRD ID: PRD_000898
• Descriptor: Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME), SULFATE ION, ... (4 entities in total)
• Functional Keywords: hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human); More
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 2
• Total formula weight: 49586.34

Authors

Xu, Y.C.,Chen, W.Y.,Li, L.,Chen, T.T. (deposition date: 2012-02-23, release date: 2013-01-16, Last modification date: 2021-09-15)

• Primary citation: Liu, Y.,Zhang, W.,Li, L.,Salvador, L.A.,Chen, T.T.,Chen, W.Y.,Felsenstein, K.M.,Ladd, T.B.,Price, A.R.,Golde, T.E.,He, J.,Xu, Y.C.,Li, Y.,Luesch, H.; Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases; J.Med.Chem., 55:10749-10765, 2012; PubMed: 23181502; DOI: 10.1021/jm301630s

Experimental method

X-RAY DIFFRACTION (2.076 Å)