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3OHH

Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide

Functional Information from GO Data
ChainGOidnamespacecontents
A0004190molecular_functionaspartic-type endopeptidase activity
A0006508biological_processproteolysis
A0016020cellular_componentmembrane
B0004190molecular_functionaspartic-type endopeptidase activity
B0006508biological_processproteolysis
B0016020cellular_componentmembrane
Functional Information from PDB Data
site_idAC1
Number of Residues24
DetailsBINDING SITE FOR RESIDUE 3HH A 501
ChainResidue
ASER58
ATHR120
AGLN121
AGLY122
ALYS155
APHE156
AILE158
ATRP163
AASP276
AGLY278
ATHR279
AGLY59
ATHR280
AARG283
ASO4502
AHOH781
AHOH886
ALEU78
AASP80
AGLY82
ASER83
AVAL117
APRO118
ATYR119

site_idAC2
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 502
ChainResidue
AGLN121
AARG283
A3HH501
AHOH705
AHOH810

site_idAC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 503
ChainResidue
ATHR130
AARG144
AASN146
AGLU182
ASER187
AGLU213
AHOH827
AHOH833

site_idAC4
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 504
ChainResidue
ASER106
ATHR107
AARG109
AARG144
AASP366
AHOH752
AHOH770
AHOH876

site_idAC5
Number of Residues24
DetailsBINDING SITE FOR RESIDUE 3HH B 501
ChainResidue
BGLY59
BGLY61
BLEU78
BASP80
BGLY82
BSER83
BVAL117
BPRO118
BTYR119
BTHR120
BGLN121
BGLY122
BLYS155
BPHE156
BILE158
BTRP163
BASP276
BGLY278
BTHR279
BTHR280
BARG283
BSO4502
BHOH880
BHOH1019

site_idAC6
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 502
ChainResidue
BGLN121
BARG283
B3HH501
BHOH712
BHOH782
BHOH819
BHOH918

site_idAC7
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL B 503
ChainResidue
BSER106
BTHR107
BARG109
BARG144
BPHE207
BASP366
BHOH735
BHOH865
BHOH907

Functional Information from PROSITE/UniProt
site_idPS00141
Number of Residues12
DetailsASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ILVDTGSSNFAV
ChainResidueDetails
AILE77-VAL88

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10094
ChainResidueDetails
AHIS93
APHE289
BHIS93
BPHE289

site_idSWS_FT_FI2
Number of Residues14
DetailsMOD_RES: N6-acetyllysine => ECO:0000269|PubMed:17425515, ECO:0000269|PubMed:19011241
ChainResidueDetails
AGLY126
AVAL275
ATHR279
APRO285
AALA299
ASER300
AASP307
BGLY126
BVAL275
BTHR279
BPRO285
BALA299
BSER300
BASP307

site_idSWS_FT_FI3
Number of Residues8
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
ASER153
AALA172
AILE223
ALEU354
BSER153
BALA172
BILE223
BLEU354

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PDB entries from 2024-06-12

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