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3UFL

Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency

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 508 A 449
ChainResidue
ALEU30
AASP106
ALYS107
AILE126
AASP228
AGLY230
ATHR231
AGOL455
AASP32
AGLY34
AVAL69
APRO70
ATYR71
AGLN73
AGLY74
ALYS75

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 450
ChainResidue
AARG235
AGLN326
ASER327
ASER328
ATHR329

site_idAC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 451
ChainResidue
AARG96
AALA97
AASN98
AGLU134
ASER139
AGLN143
AHOH478
AHOH739

site_idAC4
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 452
ChainResidue
AARG205
AARG205
AHOH535
AHOH688

site_idAC5
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 453
ChainResidue
ATYR51
AGLN53
AGLN55
ALYS218

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL A 454
ChainResidue
ATYR68
APRO70
AARG128
ASER187
ALEU188
ATRP189
AHOH488
AHOH494
AHOH740

site_idAC7
Number of Residues3
DetailsBINDING SITE FOR RESIDUE GOL A 455
ChainResidue
AGLN12
AGLY230
A508449

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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