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3IVI

Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents

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 Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 899
ChainResidue
AARG157
AALA158
AASN159
AGLU195
AGLN204

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 900
ChainResidue
AARG296
AHOH465
AGOL901
A2LI1
ATHR292
ATHR293
AASN294

site_idAC3
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL A 901
ChainResidue
A2LI1
AGLY72
AGLN73
AGLY74
AGLY291
ATHR293
ASO4900

site_idAC4
Number of Residues22
DetailsBINDING SITE FOR RESIDUE 2LI A 1
ChainResidue
AHOH33
ALEU91
AASP93
AGLY95
ASER96
AVAL130
APRO131
ATYR132
ATHR133
APHE169
ATRP176
ATYR259
ALYS285
AILE287
AASP289
AGLY291
ATHR292
ATHR390
AVAL393
ASO4900
AGOL901
BASN223

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 899
ChainResidue
BTHR143
BARG157
BASN159
BGLU195
BSER200
BGLN204

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 B 900
ChainResidue
B2LI2
BTHR292
BTHR293
BASN294
BHOH468
BGOL901

site_idAC7
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL B 901
ChainResidue
B2LI2
BGLY72
BGLN73
BGLY74
BILE171
BGLY291
BTHR293
BHOH483
BSO4900

site_idAC8
Number of Residues22
DetailsBINDING SITE FOR RESIDUE 2LI B 2
ChainResidue
BHOH11
BLEU91
BASP93
BGLY95
BSER96
BVAL130
BPRO131
BTYR132
BTHR133
BGLY135
BPHE169
BTRP176
BTYR259
BLYS285
BILE287
BASP289
BGLY291
BTHR292
BTHR390
BVAL393
BSO4900
BGOL901

site_idAC9
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 C 899
ChainResidue
CARG157
CGLU195
CSER200
CGLN204
CHOH501

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 C 900
ChainResidue
C2LI3
CHOH45
CTHR292
CTHR293
CASN294
CGOL901

site_idBC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL C 901
ChainResidue
CGLY291
CTHR293
CSO4900
C2LI3
CGLY72
CGLY74
CILE171

site_idBC3
Number of Residues19
DetailsBINDING SITE FOR RESIDUE 2LI C 3
ChainResidue
CHOH39
CLEU91
CASP93
CGLY95
CSER96
CPRO131
CTYR132
CTHR133
CPHE169
CTRP176
CTYR259
CLYS285
CILE287
CASP289
CGLY291
CTHR292
CTHR390
CSO4900
CGOL901

Functional Information from PROSITE/UniProt
site_idPS00141
Number of Residues12
DetailsASP_PROTEASE Eukaryotic and viral aspartyl proteases active site. ILVDTGSSNFAV
ChainResidueDetails
AILE90-VAL101

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10094
ChainResidueDetails
AASP93
AASP289
BASP93
BASP289
CASP93
CASP289

site_idSWS_FT_FI2
Number of Residues21
DetailsMOD_RES: N6-acetyllysine => ECO:0000269|PubMed:17425515, ECO:0000269|PubMed:19011241
ChainResidueDetails
ALYS126
BLYS279
BLYS285
BLYS299
BLYS300
BLYS307
CLYS126
CLYS275
CLYS279
CLYS285
CLYS299
ALYS275
CLYS300
CLYS307
ALYS279
ALYS285
ALYS299
ALYS300
ALYS307
BLYS126
BLYS275

site_idSWS_FT_FI3
Number of Residues12
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN153
CASN172
CASN223
CASN354
AASN172
AASN223
AASN354
BASN153
BASN172
BASN223
BASN354
CASN153

Catalytic Information from CSA
site_idCSA1
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
ATHR292
AASP289
ASER96
AASP93

site_idCSA10
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
AASP289
ASER96
AASP93
ATYR132

site_idCSA11
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BASP289
BSER96
BASP93
BTYR132

site_idCSA12
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CASP289
CSER96
CASP93
CTYR132

site_idCSA13
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
ATHR292
AASP289
AASP93
ATHR94

site_idCSA14
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BTHR292
BASP289
BASP93
BTHR94

site_idCSA15
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CTHR292
CASP289
CASP93
CTHR94

site_idCSA16
Number of Residues1
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
AASP93

site_idCSA17
Number of Residues1
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BASP93

site_idCSA18
Number of Residues1
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CASP93

site_idCSA19
Number of Residues1
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
AASP289

site_idCSA2
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BTHR292
BASP289
BSER96
BASP93

site_idCSA20
Number of Residues1
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BASP289

site_idCSA21
Number of Residues1
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CASP289

site_idCSA3
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CTHR292
CASP289
CSER96
CASP93

site_idCSA4
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
AASP289
ASER290
AASP93
ATHR94

site_idCSA5
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BASP289
BSER290
BASP93
BTHR94

site_idCSA6
Number of Residues4
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CASP289
CSER290
CASP93
CTHR94

site_idCSA7
Number of Residues3
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
AASP289
ASER96
AASP93

site_idCSA8
Number of Residues3
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
BASP289
BSER96
BASP93

site_idCSA9
Number of Residues3
DetailsAnnotated By Reference To The Literature 1am5
ChainResidueDetails
CASP289
CSER96
CASP93

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PDB entries from 2024-07-24

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