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4CRA

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 Residues8
DetailsBINDING SITE FOR RESIDUE GOL A 1489
ChainResidue
AALA115
ASER117
ASER214
ATRP215
AXJ81491
AHOH2118
AHOH2192
AHOH2210

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL A 1490
ChainResidue
AARG24
AGLY25
ATRP27
AILE71
ASER117
ALEU155
AVAL23

site_idAC3
Number of Residues22
DetailsBINDING SITE FOR RESIDUE XJ8 A 1491
ChainResidue
AHIS38
ALEU39
AHIS57
ATYR114
ATYR143
AILE151
AASP189
AALA190
ALYS192
AGLY193
ASER195
ATRP215
AGLY216
AGLY218
ACYS219
AGLY226
AGOL1489
AHOH2039
AHOH2041
AHOH2056
AHOH2212
AHOH2213

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1492
ChainResidue
ATHR20
AALA21
AGLN48
AGLN86
AHOH2006
AHOH2214

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 1493
ChainResidue
ALYS127
ALYS127
ALYS127
AARG130
AARG130
AARG130

site_idAC6
Number of Residues5
DetailsBINDING SITE FOR RESIDUE SO4 A 1494
ChainResidue
ALYS202
ATRP203
AHOH2015
AHOH2121
AHOH2215

Functional Information from PROSITE/UniProt
site_idPS00135
Number of Residues12
DetailsTRYPSIN_SER Serine proteases, trypsin family, serine active site. DAckGDSGGPLS
ChainResidueDetails
AASP189-SER198

site_idPS00134
Number of Residues6
DetailsTRYPSIN_HIS Serine proteases, trypsin family, histidine active site. LTAAHC
ChainResidueDetails
ALEU53-CYS58

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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