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3QBH

Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors

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 Residues22
DetailsBINDING SITE FOR RESIDUE QBH A 387
ChainResidue
ASER10
ATHR72
AGLN73
APHE108
AILE110
AILE126
ATYR198
AASP228
ASER229
AGLY230
ATHR231
AGLY13
ATHR232
AHOH451
AHOH522
ALEU30
AASP32
AGLY34
ASER35
AVAL69
APRO70
ATYR71

site_idAC2
Number of Residues20
DetailsBINDING SITE FOR RESIDUE QBH B 387
ChainResidue
BGLY13
BLEU30
BASP32
BGLY34
BSER35
BPRO70
BTYR71
BTHR72
BGLN73
BPHE108
BILE110
BTRP115
BILE126
BTYR198
BASP228
BSER229
BGLY230
BTHR231
BTHR232
BHOH414

site_idAC3
Number of Residues24
DetailsBINDING SITE FOR RESIDUE QBH C 387
ChainResidue
CSER10
CGLN12
CGLY13
CLEU30
CASP32
CGLY34
CSER35
CVAL69
CPRO70
CTYR71
CTHR72
CGLN73
CPHE108
CILE110
CTRP115
CILE126
CTYR198
CASP228
CSER229
CGLY230
CTHR231
CTHR232
CHOH479
CHOH518

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
DetailsACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10094
ChainResidueDetails
AASP32
AASP228
BASP32
BASP228
CASP32
CASP228

site_idSWS_FT_FI2
Number of Residues21
DetailsMOD_RES: N6-acetyllysine => ECO:0000269|PubMed:17425515, ECO:0000269|PubMed:19011241
ChainResidueDetails
ALYS65
BLYS218
BLYS224
BLYS238
BLYS239
BLYS246
CLYS65
CLYS214
CLYS218
CLYS224
CLYS238
ALYS214
CLYS239
CLYS246
ALYS218
ALYS224
ALYS238
ALYS239
ALYS246
BLYS65
BLYS214

site_idSWS_FT_FI3
Number of Residues12
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN92
CASN111
CASN162
CASN293
AASN111
AASN162
AASN293
BASN92
BASN111
BASN162
BASN293
CASN92

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PDB entries from 2024-09-11

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