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4CRG

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 GOL A 1489
ChainResidue
ALEU39
AHOH2325
ACYS40
AHIS57
ACYS58
ALYS192
AGLY193
ASER195
AJ4X1493
AHOH2060

site_idAC2
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 1490
ChainResidue
AHIS34
AARG37
AHIS38
AGLN74
AHOH2049
AHOH2116
AHOH2327
AHOH2328

site_idAC3
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 1491
ChainResidue
AGLU26
ATRP27
ATRP137
ALYS157
ALYS202
ASO41494
AHOH2024
AHOH2025

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL A 1492
ChainResidue
AGLY25
AGLU26
AARG119
ASO41494
AHOH2023

site_idAC5
Number of Residues19
DetailsBINDING SITE FOR RESIDUE J4X A 1493
ChainResidue
AHIS57
ASER81
AASN113
ATYR114
ALEU146
AASP189
AALA190
ASER195
ATRP215
AGLY216
AGLU217
AGLY218
AGLY226
AGOL1489
ASO41495
AHOH2078
AHOH2264
AHOH2299
AHOH2330

site_idAC6
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1494
ChainResidue
ALYS202
ATRP203
AGOL1491
AGOL1492
AHOH2024
AHOH2331

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE SO4 A 1495
ChainResidue
APHE83
AASN113
AGLN118
AARG147
AJ4X1493
AHOH2111
AHOH2133
AHOH2192

site_idAC8
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1496
ChainResidue
ALYS127
ALYS127
ALYS127
AARG130
AARG130
AARG130

site_idAC9
Number of Residues9
DetailsBINDING SITE FOR RESIDUE SO4 A 1497
ChainResidue
ATHR20
AALA21
AGLN48
AGLN86
ALYS107
AHOH2008
AHOH2239
AHOH2332
AHOH2333

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

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PDB entries from 2024-03-27

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