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4B0Q

Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold

Functional Information from GO Data
ChainGOidnamespacecontents
A0004190molecular_functionaspartic-type endopeptidase activity
A0006508biological_processproteolysis
A0016020cellular_componentmembrane
Functional Information from PDB Data
site_idAC1
Number of Residues17
DetailsBINDING SITE FOR RESIDUE GMF A 1385
ChainResidue
ASER10
AILE110
ATRP115
AILE118
AASP228
ASER229
AGLY230
ATHR231
AHOH2319
AGLY11
AGLN12
AGLY13
ALEU30
AASP32
ASER35
ATRP76
APHE108

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 1386
ChainResidue
AALA43
APRO44
AHIS45
AILE102
ATHR103
ASER105
APHE109

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT A 1387
ChainResidue
AGLY230
ATHR231
ATHR232
AHOH2202
AHOH2203

site_idAC4
Number of Residues2
DetailsBINDING SITE FOR RESIDUE ACT A 1388
ChainResidue
ALEU188
ATRP189

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 Residues2
DetailsACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10094
ChainResidueDetails
AASP32
AASP228

site_idSWS_FT_FI2
Number of Residues7
DetailsMOD_RES: N6-acetyllysine => ECO:0000269|PubMed:17425515, ECO:0000269|PubMed:19011241
ChainResidueDetails
ALYS65
ALYS214
ALYS218
ALYS224
ALYS238
ALYS239
ALYS246

site_idSWS_FT_FI3
Number of Residues4
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN92
AASN111
AASN162
AASN293

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PDB entries from 2024-07-24

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