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4CRE

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

Functional Information from GO Data
ChainGOidnamespacecontents
A0004252molecular_functionserine-type endopeptidase activity
A0006508biological_processproteolysis
Functional Information from PDB Data
site_idAC1
Number of Residues11
DetailsBINDING SITE FOR RESIDUE MVN A 1476
ChainResidue
AASP189
AVAL227
ATYR228
AALA190
ASER195
ASER214
ATRP215
AGLY216
AGLY218
ACYS219
AGLY226

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1477
ChainResidue
ATHR20
AALA21
AGLN48
AGLN86
AHOH2007
AHOH2223
AHOH2285

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1478
ChainResidue
ALYS202
ATRP203
AHOH2023
AHOH2024
AHOH2257

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1479
ChainResidue
ALYS127
ALYS127
ALYS127
AARG130
AARG130
AARG130

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1480
ChainResidue
AHIS91
ATRP237
AHOH2161
AHOH2168
AHOH2247
AHOH2276

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1481
ChainResidue
AHIS57
ALYS192
AGLY193
ASER195
AHOH2071
AHOH2087

site_idAC7
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1482
ChainResidue
AASN113
ATYR143
AARG147
ALYS149
ALYS192
AHOH2189

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1483
ChainResidue
ATYR184
AARG185
AGLU186
AHOH2250

site_idAC9
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 A 1484
ChainResidue
APHE83
AASN113
AGLN118
AARG147
AHOH2139
AHOH2190
AHOH2192

Functional Information from PROSITE/UniProt
site_idPS00134
Number of Residues6
DetailsTRYPSIN_HIS Serine proteases, trypsin family, histidine active site. LTAAHC
ChainResidueDetails
ALEU53-CYS58

site_idPS00135
Number of Residues12
DetailsTRYPSIN_SER Serine proteases, trypsin family, serine active site. DAckGDSGGPLS
ChainResidueDetails
AASP189-SER198

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues3
DetailsACT_SITE: Charge relay system
ChainResidueDetails
AHIS57
AASP102
ASER195

site_idSWS_FT_FI2
Number of Residues1
DetailsBINDING:
ChainResidueDetails
ALYS170

site_idSWS_FT_FI3
Number of Residues1
DetailsCARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:25092234
ChainResidueDetails
AASN73

site_idSWS_FT_FI4
Number of Residues1
DetailsCARBOHYD: N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:1998667, ECO:0000269|PubMed:25092234
ChainResidueDetails
AASN113

218500

PDB entries from 2024-04-17

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