Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T30372 Target Info
Target Name Trypanosoma Cruzipain (Trypano CYSP)
Synonyms Cruzaine; Major cysteine proteinase
Target Type Successful Target
Gene Name Trypano CYSP
Biochemical Class Peptidase
UniProt ID
CYSP_TRYCR
Ligand General Information  Top
Ligand Name N-(1h-Benzimidazol-2-Yl)-1,3-Dimethyl-1h-Pyrazole-4-Carboxamide Ligand Info
Canonical SMILES CC1=NN(C=C1C(=O)NC2=NC3=CC=CC=C3N2)C
InChI 1S/C13H13N5O/c1-8-9(7-18(2)17-8)12(19)16-13-14-10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H2,14,15,16,19)
InChIKey ATWRDFSNOOXDOA-UHFFFAOYSA-N
PubChem Compound ID 42285820
Drug Binding Sites of Target  Top
PDB ID: 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).
Method X-ray diffraction Resolution 3.27 Å Mutation Yes [1]
PDB Sequence
APAAVDWRAR
10
GAVTAVKDQG
20
QCGSSWAFSA
30
IGNVECQWFL
40
AGHPLTNLSE
50

QMLVSCDKTD
60
SGCSGGLMNN
70
AFEWIVQENN
80
GAVYTEDSYP
90
YASGEGISPP
100

CTTSGHTVGA
110
TITGHVELPQ
120
DEAQIAAWLA
130
VNGPVAVAVD
140
ASSWMTYTGG
150

VMTSCVSEQL
160
DHGVLLVGYN
170
DSAAVPYWII
180
KNSWTTQWGE
190
EGYIRIAKGS
200

NQCLVKEEAS
210
SAVVG
Residue
Distance (Å)
GLN19
3.739
GLY20
3.256
GLN21
3.763
CYS22
3.736
GLY23
4.793
Residue
Distance (Å)
MET145
3.603
TRP184
4.155
GLN187
4.488
TRP188
3.809
PDB ID: 4W5B      Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)
Method X-ray diffraction Resolution 2.70 Å Mutation Yes [2]
PDB Sequence
APAAVDWRAR
10
GAVTAVKDQG
20
QCGSSWAFSA
30
IGNVECQWFL
40
AGHPLTNLSE
50

QMLVSCDKTD
60
SGCSGGLMNN
70
AFEWIVQENN
80
GAVYTEDSYP
90
YASGEGISPP
100

CTTSGHTVGA
110
TITGHVELPQ
120
DEAQIAAWLA
130
VNGPVAVAVD
140
ASSWMTYTGG
150

VMTSCVSEQL
160
DHGVLLVGYN
170
DSAAVPYWII
180
KNSWTTQWGE
190
EGYIRIAKGS
200

NQCLVKEEAS
210
SAVVG
Residue
Distance (Å)
GLN19
2.998
GLY20
4.347
GLN21
4.916
CYS22
3.470
GLY23
3.205
SER24
4.321
SER25
2.429
TRP26
4.187
SER64
4.637
Residue
Distance (Å)
GLY65
3.352
GLY66
2.816
LEU67
4.055
MET68
4.027
ALA138
4.136
ASP161
2.859
HIS162
2.868
GLY163
3.753
TRP184
3.384
References  Top
REF 1 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).
REF 2 Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)

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