Brand  (β version)

PDB ID: 5QD7

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
0BI (4s)-4-[(1r)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 5QD7   PDBj   RCSB PDB   PDBe
Header : HYDROLASE
Title : Crystal structure of BACE complex with BMC014
Release Data : 2020-06-03
Compound :
mol_id molecule chains synonym
1 Beta-secretase 1 A,B,C Aspartyl protease 2,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
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: BACE1, BACE, KIAA1149
Authors : Rondeau, J.M., Shao, C., Yang, H., Burley, S.K.
Keywords : Hydroloase, D3R, BACE, Ligand Docking, Hydrolase
Exp. method : X-RAY DIFFRACTION ( 2.12 Å )
Citation :

D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Parks, C.D.,Gaieb, Z.,Chiu, M.  et al.
(2020)  J.Comput.Aided Mol.Des.  34 : 99 - 119

PubMed: 31974851
DOI: 10.1007/s10822-020-00289-y

Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application.

Lerchner, A.,Machauer, R.,Betschart, C.  et al.
(2010)  Bioorg.Med.Chem.Lett.  20 : 603 - 607

PubMed: 19963375
DOI: 10.1016/j.bmcl.2009.11.092

Reaction

Chain : A, B, C
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
-