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4K8S

Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity

Functional Information from GO Data
ChainGOidnamespacecontents
A0004190molecular_functionaspartic-type endopeptidase activity
A0006508biological_processproteolysis
A0016020cellular_componentmembrane
B0004190molecular_functionaspartic-type endopeptidase activity
B0006508biological_processproteolysis
B0016020cellular_componentmembrane
C0004190molecular_functionaspartic-type endopeptidase activity
C0006508biological_processproteolysis
C0016020cellular_componentmembrane
Functional Information from PDB Data
site_idAC1
Number of Residues12
DetailsBINDING SITE FOR RESIDUE 1QT A 401
ChainResidue
ALEU30
AGLY230
ATHR231
ATHR329
AASP32
AGLY34
APRO70
ATYR71
ATHR72
APHE108
ATYR198
AASP228

site_idAC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE 1QT B 401
ChainResidue
BLEU30
BASP32
BGLY34
BSER35
BPRO70
BTYR71
BTHR72
BTYR198
BASP228
BGLY230

site_idAC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE 1QT C 401
ChainResidue
CLEU30
CASP32
CGLY34
CPRO70
CTYR71
CTHR72
CPHE108
CARG128
CASP228
CGLY230
CTHR231
CARG235

Functional Information from PROSITE/UniProt
site_idPS00141
Number of Residues12
DetailsASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ILVDTGSSNFAV
ChainResidueDetails
AILE29-VAL40

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsActive site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10094","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues21
DetailsModified residue: {"description":"N6-acetyllysine","evidences":[{"source":"PubMed","id":"17425515","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19011241","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues9
DetailsGlycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

244349

PDB entries from 2025-11-05

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