Brand  (β version)

PDB ID: 4FSL

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Ligands
Code Name Style Show Link
0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide PoSSuM
IOD Iodide ion PoSSuM
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Structure summary

Code : 4FSL   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/INHIBITOR
Title : Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide
Release Data : 2012-10-10
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A,B,D,E Aspartyl protease 2, ASP2, Asp 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Memapsin-2, Membrane-associated aspartic protease 2
ec: 3.4.23.46
fragment: UNP residues 43-453
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: BACE1, BACE, KIAA1149
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
Authors : Muckelbauer, J.K.
Keywords : ALZHEIMER'S DISEASE, BETA-SECRETASE, MEMAPSIN 2, BASE, ASPARTIC PROTEASE, HYDROLASE-INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.5000 Å )
Citation :

Acyl Guanidine Inhibitors of beta-Secretase (BACE-1): Optimization of a Micromolar Hit to a Nanomolar Lead via Iterative Solid- and Solution-Phase Library Synthesis

Gerritz, S.W.,Zhai, W.,Shi, S.  et al.
(2012)  J.Med.Chem.  55 : 9208 - 9223

PubMed: 23030502
DOI: 10.1021/jm300931y

Reaction

Chain : A, B, D, E
UniProt : P56817 (BACE1_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
Broad endopeptidase specificity. Cleaves Glu-Val-Asn-Leu-|- Asp-Ala-Glu-Phe in the Swedish variant of Alzheimer's amyloid precursor protein. 3.4.23.46 PubMed:10677483
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