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4W5C

Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).

Functional Information from GO Data
ChainGOidnamespacecontents
A0006508biological_processproteolysis
A0008234molecular_functioncysteine-type peptidase activity
B0006508biological_processproteolysis
B0008234molecular_functioncysteine-type peptidase activity
C0006508biological_processproteolysis
C0008234molecular_functioncysteine-type peptidase activity
D0006508biological_processproteolysis
D0008234molecular_functioncysteine-type peptidase activity
E0006508biological_processproteolysis
E0008234molecular_functioncysteine-type peptidase activity
Functional Information from PDB Data
site_idAC1
Number of Residues2
Detailsbinding site for residue 3H5 A 301
ChainResidue
AGLY20
AMET145

site_idAC2
Number of Residues8
Detailsbinding site for residue 3H6 A 302
ChainResidue
DTHR146
AGLY23
ASER25
AGLY65
AGLY66
AMET68
AALA138
AASP161

site_idAC3
Number of Residues6
Detailsbinding site for residue 3H7 B 301
ChainResidue
BGLY23
BSER25
BGLY65
BGLY66
BASP161
BHOH401

site_idAC4
Number of Residues6
Detailsbinding site for residue 3H7 C 301
ChainResidue
CGLY23
CSER25
CGLY65
CGLY66
CASP161
C3H5302

site_idAC5
Number of Residues7
Detailsbinding site for residue 3H5 C 302
ChainResidue
CGLN19
CSER25
CMET145
CASP161
CHIS162
CTRP184
C3H7301

site_idAC6
Number of Residues5
Detailsbinding site for residue 3H7 D 301
ChainResidue
DGLY23
DSER25
DGLY65
DGLY66
DASP161

Functional Information from PROSITE/UniProt
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 Residues15
DetailsACT_SITE:
ChainResidueDetails
ASER25
DSER25
DHIS162
DASN182
ESER25
EHIS162
EASN182
AHIS162
AASN182
BSER25
BHIS162
BASN182
CSER25
CHIS162
CASN182

site_idSWS_FT_FI2
Number of Residues5
DetailsSITE: Cleavage; by autolysis => ECO:0000269|PubMed:1559982
ChainResidueDetails
AGLY215
BGLY215
CGLY215
DGLY215
EGLY215

site_idSWS_FT_FI3
Number of Residues10
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255
ChainResidueDetails
AASN47
EASN170
AASN170
BASN47
BASN170
CASN47
CASN170
DASN47
DASN170
EASN47

223790

PDB entries from 2024-08-14

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