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5T1W

Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality

Functional Information from GO Data
ChainGOidnamespacecontents
A0004190molecular_functionaspartic-type endopeptidase activity
A0006508biological_processproteolysis
A0016020cellular_componentmembrane
Functional Information from PDB Data
site_idAC1
Number of Residues16
Detailsbinding site for residue 74B A 401
ChainResidue
AGLY11
AILE110
ATRP115
AILE118
AASP228
AGLY230
ATHR232
AGOL407
AGLN12
AGLY13
ALEU30
AASP32
AGLY34
ASER35
ATYR71
APHE108

site_idAC2
Number of Residues1
Detailsbinding site for residue IOD A 403
ChainResidue
ALYS107

site_idAC3
Number of Residues2
Detailsbinding site for residue NA A 405
ChainResidue
ASER328
ASER328

site_idAC4
Number of Residues2
Detailsbinding site for residue NA A 406
ChainResidue
AHIS181
ATYR184

site_idAC5
Number of Residues8
Detailsbinding site for residue GOL A 407
ChainResidue
ALYS9
AGLY11
AGLY13
ATYR14
ATHR232
AALA335
AGLU339
A74B401

site_idAC6
Number of Residues6
Detailsbinding site for residue GOL A 408
ChainResidue
AGLN55
ALEU149
ATYR190
AASP346
AARG349
AARG351

site_idAC7
Number of Residues5
Detailsbinding site for residue GOL A 409
ChainResidue
ATYR68
AARG128
APRO129
AGLU265
AGLN266

site_idAC8
Number of Residues5
Detailsbinding site for residue DMS A 410
ChainResidue
ATHR82
AARG96
AASN98
AGLU134
ALYS142

site_idAC9
Number of Residues2
Detailsbinding site for residue CL A 411
ChainResidue
AGLY-3
AHIS181

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

222415

PDB entries from 2024-07-10

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