Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: WRR-112 | Ligand Info | |||||
| Structure Description | THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-112 | PDB:1EWM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
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| Ligand Name: WRR-99 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CRUZAIN BOUND TO WRR-99 | PDB:1EWL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
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| Ligand Name: WRR-204 | Ligand Info | |||||
| Structure Description | THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-204 | PDB:1EWO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSC or .VSC2 or .VSC3 or :3VSC;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.089
CYS22
4.861
GLY23
3.337
SER24
4.396
CYS25
1.823
TRP26
3.280
THR59
3.954
ASP60
4.118
SER61
3.429
CYS63
3.344
SER64
3.973
GLY65
3.134
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| Ligand Name: (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one | Ligand Info | |||||
| Structure Description | The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor | PDB:3IUT | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLAE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DGAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KB2 or .KB22 or .KB23 or :3KB2;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2s)-5-(Carbamimidamidooxy)-1-Oxo-1-{[(1e,3s)-5-Phenyl-1-(Phenylsulfonyl)pent-1-En-3-Yl]amino}pentan-2-Yl]-4-Methylpiperazine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666) | PDB:4PI3 | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [5] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2V5 or .2V52 or .2V53 or :32V5;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:138 or .A:141 or .A:142 or .A:145 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.959
CYS22
4.687
GLY23
3.458
SER24
4.714
CYS25
1.892
TRP26
3.242
SER61
3.459
CYS63
3.556
SER64
3.717
GLY65
3.075
GLY66
2.902
LEU67
3.267
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| Ligand Name: N-[(2s)-5-(Carbamimidamidooxy)-1-Oxo-1-{[(1e,3s)-5-Phenyl-1-(Pyrimidin-2-Ylsulfonyl)pent-1-En-3-Yl]amino}pentan-2-Yl]-4-Methylpiperazine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669) | PDB:4XUI | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [5] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VC or .2VC2 or .2VC3 or :32VC;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.025
GLY20
4.014
GLN21
4.156
CYS22
3.992
GLY23
3.341
SER24
4.620
CYS25
3.189
TRP26
3.654
CYS63
3.346
SER64
3.037
GLY65
3.023
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| Ligand Name: N-(1h-Benzimidazol-2-Yl)-3-(4-Fluorophenyl)-1h-Pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | 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). | PDB:4W5C | ||||
| Method | X-ray diffraction | Resolution | 3.27 Å | Mutation | Yes | [6] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSSWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3H6 or .3H62 or .3H63 or :33H6;style chemicals stick;color identity;select .A:23 or .A:24 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cruzain-IN-1 | Ligand Info | |||||
| Structure Description | Crystal structure of cruzain covalently bound to a purine nitrile | PDB:3I06 | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [7] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QL2 or .QL22 or .QL23 or :3QL2;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [1-(1-Benzyl-3-hydroxy-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester | Ligand Info | |||||
| Structure Description | High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I) | PDB:1ME4 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [8] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T10 or .T102 or .T103 or :3T10;style chemicals stick;color identity;select .A:19 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.155
GLN21
4.261
CYS22
4.114
GLY23
3.026
SER24
3.286
CYS25
1.980
TRP26
3.395
THR59
3.936
ASP60
4.077
SER61
3.257
CYS63
3.762
SER64
4.650
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| Ligand Name: [1-(3-Hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester | Ligand Info | |||||
| Structure Description | High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (II) | PDB:1ME3 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [8] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P10 or .P102 or .P103 or :3P10;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.109
CYS22
4.181
GLY23
3.098
SER24
3.338
CYS25
1.996
TRP26
3.254
THR59
3.785
ASP60
3.965
SER61
2.823
CYS63
4.054
SER64
3.701
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| Ligand Name: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide | Ligand Info | |||||
| Structure Description | Cruzain in complex with a non-covalent ligand | PDB:3KKU | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [9] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B95 or .B952 or .B953 or :3B95;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-Methyl methanethiosulfonate | Ligand Info | |||||
| Structure Description | Cruzain in complex with a non-covalent ligand | PDB:3KKU | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [9] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z22 or .Z222 or .Z223 or :3Z22;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:161 or .A:162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-((S)-5-guanidino-1-oxo-1-(((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)amino)pentan-2-yl)-4-methylpiperazine-1-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (WRR483) | PDB:3LXS | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [10] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4MC or .4MC2 or .4MC3 or :34MC;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:141 or .A:142 or .A:145 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.945
CYS22
4.709
GLY23
3.405
SER24
4.615
CYS25
1.836
TRP26
3.444
CYS63
3.515
SER64
3.696
GLY65
3.086
GLY66
2.845
LEU67
3.372
MET68
4.792
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|||||
| Ligand Name: 3-[N-[Benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylmethylbenzene | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (II) | PDB:1F2A | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [11] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VS2 or .VS22 or .VS23 or :3VS2;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.070
CYS22
4.481
GLY23
3.378
SER24
4.654
CYS25
1.842
TRP26
3.409
THR59
3.898
ASP60
4.124
SER61
3.425
CYS63
3.612
SER64
3.747
GLY65
3.098
|
|||||
| Ligand Name: (1r,2r)-2-[(4-Chlorophenyl)carbonyl]-N-{(1s)-1-[2-(Phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047 | PDB:3HD3 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [12] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLAE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DGAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .25B or .25B2 or .25B3 or :325B;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:141 or .A:142 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.993
CYS22
4.510
GLY23
3.436
SER24
4.622
CYS25
1.865
TRP26
3.520
SER61
3.567
CYS63
4.183
SER64
3.327
GLY65
3.180
GLY66
2.987
|
|||||
| Ligand Name: N-[(3s)-1-Fluoro-2-Oxo-5-Phenylpentan-3-Yl]-N~2~-(Morpholin-4-Ylcarbonyl)-L-Leucinamide | Ligand Info | |||||
| Structure Description | CRUZAIN BOUND TO MOR-LEU-HPQ | PDB:1EWP | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [13] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0I5 or .0I52 or .0I53 or :30I5;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-[N-[Benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid 4-nitro-phenyl ester | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III) | PDB:1F2B | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VS3 or .VS32 or .VS33 or :3VS3;style chemicals stick;color identity;select .A:19 or .A:23 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:136 or .A:139 or .A:142 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.792
GLY23
3.622
CYS25
1.827
TRP26
3.460
THR59
4.061
ASP60
4.180
SER61
3.359
CYS63
3.468
SER64
3.599
GLY65
3.175
GLY66
2.881
LEU67
3.752
|
|||||
| Ligand Name: benzyl N-[(2S)-1-[[(2S)-4-(benzenesulfonyl)-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Cruzain covalently bound by a vinylsulfone compound | PDB:6UX6 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [14] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TM8 or .TM82 or .TM83 or :3TM8;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:138 or .A:141 or .A:142 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:208; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.570
CYS22
4.389
GLY23
3.958
SER24
4.630
CYS25
1.769
TRP26
3.665
THR59
3.563
ASP60
3.825
SER61
3.554
CYS63
4.374
SER64
3.269
GLY65
3.049
GLY66
2.633
|
|||||
| Ligand Name: Nalpha-[(4-Methylpiperazin-1-Yl)carbonyl]-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777) | PDB:2OZ2 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [15] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D1R or .D1R2 or .D1R3 or :3D1R;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:141 or .A:142 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:208; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.865
CYS22
4.689
GLY23
3.377
SER24
4.620
CYS25
1.645
TRP26
3.323
SER61
3.496
CYS63
3.502
SER64
3.779
GLY65
3.117
GLY66
2.937
LEU67
3.470
|
|||||
| Ligand Name: 3-[[N-[4-Methyl-piperazinyl]carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid benzyloxy-amide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV) | PDB:1F2C | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VS4 or .VS42 or .VS43 or :3VS4;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:136 or .A:139 or .A:142 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.914
GLY23
3.365
SER24
4.681
CYS25
1.835
TRP26
3.312
SER61
4.953
CYS63
3.642
SER64
3.260
GLY65
3.009
GLY66
3.014
LEU67
3.520
|
|||||
| Ligand Name: Benzoyl-Tyrosine-Alanine-Fluoro-Methyl Ketone | Ligand Info | |||||
| Structure Description | CRUZAIN INHIBITED BY BENZOYL-TYROSINE-ALANINE-FLUOROMETHYLKETONE | PDB:1AIM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [16] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEAL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYA or .ZYA2 or .ZYA3 or :3ZYA;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhexan-3-yl]-4-methylpentanamide | Ligand Info | |||||
| Structure Description | Crystal structure of cruzain with gallinamide analog from 2-indolyl series | PDB:7S19 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [17] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .83K or .83K2 or .83K3 or :383K;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:141 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.829
CYS22
4.258
GLY23
3.646
SER24
4.603
CYS25
1.828
TRP26
3.569
SER61
4.176
CYS63
3.593
SER64
3.639
GLY65
3.089
GLY66
2.898
|
|||||
| Ligand Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(3S)-6-[(2S)-3-methoxy-5-oxo-2-[(4-phenylphenyl)methyl]-2H-pyrrol-1-yl]-6-oxo-1-phenylhexan-3-yl]-4-methylpentanamide | Ligand Info | |||||
| Structure Description | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | PDB:7S18 | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [17] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .83E or .83E2 or .83E3 or :383E;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:141 or .A:144 or .A:145 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.942
CYS22
4.933
GLY23
3.567
SER24
4.462
CYS25
1.797
TRP26
3.330
SER61
4.456
CYS63
3.645
SER64
3.824
GLY65
3.068
GLY66
3.027
|
|||||
| Ligand Name: 3-[[N-[Morpholin-N-YL]-carbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonylbenzene | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I) | PDB:1F29 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [11] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VS1 or .VS12 or .VS13 or :3VS1;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:136 or .A:139 or .A:142 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.244
CYS22
4.883
GLY23
3.495
SER24
4.694
CYS25
1.861
TRP26
3.352
SER61
4.954
CYS63
3.331
SER64
3.739
GLY65
3.050
GLY66
3.044
LEU67
3.603
|
|||||
| Ligand Name: Benzyl N-[(2S)-5-(diaminomethylamino)-1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | CRUZAIN INHIBITED WITH BENZOYL-ARGININE-ALANINE-FLUOROMETHYLKETONE | PDB:2AIM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [16] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZRA or .ZRA2 or .ZRA3 or :3ZRA;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:156A or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.572
CYS22
4.219
GLY23
2.945
SER24
3.204
CYS25
1.804
TRP26
3.183
THR59
3.978
ASP60
4.062
SER61
3.257
CYS63
4.742
SER64
4.289
GLY65
3.290
|
|||||
| Ligand Name: [(2S)-1-[[(2S)-1-[[(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S,3S)-2-(dimethylamino)-3-methylpentanoate | Ligand Info | |||||
| Structure Description | Cruzain bound to Gallinamide inhibitor | PDB:7JUJ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [17] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GN9 or .GN92 or .GN93 or :3GN9;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:138 or .A:141 or .A:145 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.935
CYS22
4.275
GLY23
3.449
SER24
4.608
CYS25
1.794
TRP26
3.499
ASP60
4.664
SER61
3.554
SER64
4.968
GLY65
3.263
GLY66
2.805
LEU67
3.553
|
|||||
| Ligand Name: [1-(1-Methyl-4,5-dioxo-pent-2-enylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester | Ligand Info | |||||
| Structure Description | Crystal structure of cruzain bound to an alpha-ketoester | PDB:1U9Q | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [18] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN78B GAVYTEDSYP87 YASGEGISPP94 CTTSGHTVGA 105 TITGHVELPQ115 DEAQIAAWLA125 VNGPVAVAVD135 ASSWMTYTGG147 VMTSCVSEQL 157 DHGVLLVGYN167 DSAAVPYWII173 KNSWTTQWGE183 EGYIRIAKGS193 NQCLVKEEAS 207 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .186 or .1862 or .1863 or :3186;style chemicals stick;color identity;select .X:19 or .X:22 or .X:23 or .X:24 or .X:25 or .X:26 or .X:59 or .X:60 or .X:61 or .X:64 or .X:65 or .X:66 or .X:67 or .X:68 or .X:70 or .X:133 or .X:136 or .X:157 or .X:158 or .X:159 or .X:160 or .X:177 or .X:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.843
CYS22
4.997
GLY23
3.540
SER24
4.738
CYS25
2.108
TRP26
3.324
THR59
4.162
ASP60
4.286
SER61
3.567
SER64
4.044
GLY65
3.007
GLY66
3.051
|
|||||
| Ligand Name: 2-{[(1h-1,2,4-Triazol-5-Ylsulfanyl)acetyl]amino}thiophene-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176 | PDB:4KLB | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [19] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RV or .1RV2 or .1RV3 or :31RV;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(1h-Benzimidazol-2-Yl)-1,3-Dimethyl-1h-Pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide) | PDB:4W5B | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [20] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSSWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
|
|||||
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Click to Show 3D Structure of This Binding Site
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| Ligand Name: Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide | Ligand Info | |||||
| Structure Description | Crystal structure of cruzain with nitrile inhibitor N-(2-AMINOETHYL)-NALPHA-BENZOYL-L-PHENYLALANINAMIDE | PDB:4QH6 | ||||
| Method | X-ray diffraction | Resolution | 3.13 Å | Mutation | No | [21] |
| PDB Sequence |
APAAVDWRAR
10 GAVTAVKDQG20 QCGSCWAFSA30 IGNVECQWFL40 AGHPLTNLSE50 QMLVSCDKTD 60 SGCSGGLMNN70 AFEWIVQENN80 GAVYTEDSYP90 YASGEGISPP100 CTTSGHTVGA 110 TITGHVELPQ120 DEAQIAAWLA130 VNGPVAVAVD140 ASSWMTYTGG150 VMTSCVSEQL 160 DHGVLLVGYN170 DSAAVPYWII180 KNSWTTQWGE190 EGYIRIAKGS200 NQCLVKEEAS 210 SAVVG
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-112 | ||||
| REF 2 | CRYSTAL STRUCTURE OF CRUZAIN BOUND TO WRR-99 | ||||
| REF 3 | THE CYSTEINE PROTEASE CRUZAIN BOUND TO WRR-204 | ||||
| REF 4 | Nonpeptidic tetrafluorophenoxymethyl ketone cruzain inhibitors as promising new leads for Chagas disease chemotherapy. J Med Chem. 2010 Feb 25;53(4):1763-73. | ||||
| REF 5 | Synthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain. ACS Med Chem Lett. 2015 Dec 15;7(1):77-82. | ||||
| REF 6 | 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 7 | Identification and optimization of inhibitors of Trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. J Med Chem. 2010 Jan 14;53(1):52-60. | ||||
| REF 8 | Crystal structures of reversible ketone-Based inhibitors of the cysteine protease cruzain. Bioorg Med Chem. 2003 Jan 2;11(1):21-9. | ||||
| REF 9 | Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors. J Med Chem. 2010 Jul 8;53(13):4891-905. | ||||
| REF 10 | In vitro and in vivo studies of the trypanocidal properties of WRR-483 against Trypanosoma cruzi. PLoS Negl Trop Dis. 2010 Sep 14;4(9):e825. | ||||
| REF 11 | A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease. Structure. 2000 Aug 15;8(8):831-40. | ||||
| REF 12 | Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6218-21. | ||||
| REF 13 | CRUZAIN BOUND TO MOR-LEU-HPQ | ||||
| REF 14 | Cruzain covalently bound by a vinylsulfone compound | ||||
| REF 15 | Vinyl sulfones as antiparasitic agents and a structural basis for drug design. J Biol Chem. 2009 Sep 18;284(38):25697-703. | ||||
| REF 16 | Structural determinants of specificity in the cysteine protease cruzain. Protein Sci. 1997 Aug;6(8):1603-11. | ||||
| REF 17 | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi. J Med Chem. 2022 Mar 10;65(5):4255-4269. | ||||
| REF 18 | Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease. Bioorg Med Chem. 2005 Mar 15;13(6):2141-56. | ||||
| REF 19 | Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay. PLoS Negl Trop Dis. 2013 Aug 22;7(8):e2370. | ||||
| REF 20 | Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide) | ||||
| REF 21 | Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors. PLoS Negl Trop Dis. 2015 Jul 14;9(7):e0003916. | ||||
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