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3HD3

High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047

Functional Information from GO Data
ChainGOidnamespacecontents
A0006508biological_processproteolysis
A0008234molecular_functioncysteine-type peptidase activity
B0006508biological_processproteolysis
B0008234molecular_functioncysteine-type peptidase activity
Functional Information from PDB Data
site_idAC1
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 25B A 216
ChainResidue
AGLN19
AASP161
AHIS162
ATRP184
APEG219
BALA3
BHOH374
AGLY23
ACYS25
ATRP26
ASER61
ASER64
AGLY65
AGLY66
AMET145

site_idAC2
Number of Residues6
DetailsBINDING SITE FOR RESIDUE EDO A 217
ChainResidue
AVAL54
ASER55
ALYS58
ASER98
APRO99
AHOH375

site_idAC3
Number of Residues2
DetailsBINDING SITE FOR RESIDUE EOH A 218
ChainResidue
AASP18
AGLY20

site_idAC4
Number of Residues2
DetailsBINDING SITE FOR RESIDUE PEG A 219
ChainResidue
ATRP184
A25B216

site_idAC5
Number of Residues6
DetailsBINDING SITE FOR RESIDUE SO4 A 220
ChainResidue
ACYS101
ATHR102
ATHR103
ASER104
ATHR146
AHOH291

site_idAC6
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 25B B 216
ChainResidue
AALA4
AARG10
BGLN19
BGLY23
BCYS25
BTRP26
BSER64
BGLY65
BGLY66
BLEU67
BMET145
BASP161
BHIS162
BTRP184
BPEG218

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE EDO B 217
ChainResidue
BASP18
BGLY20
BPEG218
BHOH363

site_idAC8
Number of Residues4
DetailsBINDING SITE FOR RESIDUE PEG B 218
ChainResidue
BTRP184
B25B216
BEDO217
BHOH334

Functional Information from PROSITE/UniProt
site_idPS00139
Number of Residues12
DetailsTHIOL_PROTEASE_CYS Eukaryotic thiol (cysteine) proteases cysteine active site. QGqCGSCWAfSA
ChainResidueDetails
AGLN19-ALA30

site_idPS00639
Number of Residues11
DetailsTHIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. LDHGVLLVGYN
ChainResidueDetails
ALEU160-ASN170

site_idPS00640
Number of Residues20
DetailsTHIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YWIiKNSWttqWGeeGYIrI
ChainResidueDetails
ATYR177-ILE196

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsACT_SITE:
ChainResidueDetails
ACYS25
AHIS162
AASN182
BCYS25
BHIS162
BASN182

site_idSWS_FT_FI2
Number of Residues2
DetailsSITE: Cleavage; by autolysis => ECO:0000269|PubMed:1559982
ChainResidueDetails
AGLY215
BGLY215

site_idSWS_FT_FI3
Number of Residues4
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN47
AASN170
BASN47
BASN170

Catalytic Information from CSA
site_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
AASN182
ACYS25
AHIS162

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
BASN182
BCYS25
BHIS162

site_idCSA3
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
AGLN19
ACYS25
AHIS162

site_idCSA4
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
BGLN19
BCYS25
BHIS162

site_idCSA5
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
AASN182
AGLN19
AHIS162

site_idCSA6
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
BASN182
BGLN19
BHIS162

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PDB entries from 2024-07-17

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