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4CR9

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 Residues10
DetailsBINDING SITE FOR RESIDUE OTW A 1489
ChainResidue
AASP189
AHOH2297
AALA190
ALYS192
ASER195
ATRP215
AGLY216
AGLY218
ACYS219
ASO41494

site_idAC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 1490
ChainResidue
ATHR20
AALA21
AGLN48
AGLN86
ALYS107
AHOH2008
AHOH2071
AHOH2217

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE SO4 A 1491
ChainResidue
ALYS202
ATRP203
AHOH2022
AHOH2260

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1492
ChainResidue
ALYS127
ALYS127
ALYS127
AARG130
AARG130
AARG130

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1493
ChainResidue
AHIS91
ATRP237
AHOH2149
AHOH2156
AHOH2245
AHOH2285

site_idAC6
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 1494
ChainResidue
AHIS57
ALYS192
AGLY193
ASER195
AOTW1489
AHOH2056
AHOH2074
AHOH2298

site_idAC7
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1495
ChainResidue
AASN113
ATYR143
ALYS149
ALYS192
AHOH2209

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

218853

PDB entries from 2024-04-24

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