Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T57943 | Target Info | |||
| Target Name | Caspase-3 (CASP3) | ||||
| Synonyms | Yama protein; SREBP cleavage activity 1; SCA-1; Protein Yama; Cysteine protease CPP32; Caspase 3; CPP32; CPP-32; CASP-3; Apopain | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CASP3 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cysteinesulfonic Acid | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)S(=O)(=O)O | ||||
| InChI | 1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | XVOYSCVBGLVSOL-REOHCLBHSA-N | ||||
| PubChem Compound ID | 72886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DEK Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
DNSYKMDYPE
43 MGLCIIINNK53 NFHKSTGMTS63 RSGTDVDAAN73 LRETFRNLKY83 EVRNKNDLTR 93 EEIVELMRDV103 SKEDHSKRSS113 FVCVLLSHGE123 EGIIFGTNGP133 VDLKKITNFF 143 RGDRCRSLTG153 KPKLFIIQAR164 GTELDCGIET174 KIPVDADFLY195 AYSTAPGYYS 205 WRNSKDGSWF215 IQSLCAMLKQ225 YADKLEFMHI235 LTRVNRKVAT245 EFESFSFDAT 255 FHAKKQIPCI265 VSMLTKELYF275 YH
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| PDB ID: 3DEH Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
DNSYKMDYPE
43 MGLCIIINNK53 NFHKSTGMTS63 RSGTDVDAAN73 LRETFRNLKY83 EVRNKNDLTR 93 EEIVELMRDV103 SKEDHSKRSS113 FVCVLLSHGE123 EGIIFGTNGP133 VDLKKITNFF 143 RGDRCRSLTG153 KPKLFIIQAR164 GTELDCGIET174 KIPVDADFLY195 AYSTAPGYYS 205 WRNSKDGSWF215 IQSLCAMLKQ225 YADKLEFMHI235 LTRVNRKVAT245 EFESFSFDAT 255 FHAKKQIPCI265 VSMLTKELYF275 YH
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| PDB ID: 3DEJ Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
DNSYKMDYPE
43 MGLCIIINNK53 NFHKSTGMTS63 RSGTDVDAAN73 LRETFRNLKY83 EVRNKNDLTR 93 EEIVELMRDV103 SKEDHSKRSS113 FVCVLLSHGE123 EGIIFGTNGP133 VDLKKITNFF 143 RGDRCRSLTG153 KPKLFIIQAR164 GTELDCGIET174 KIPVDADFLY195 AYSTAPGYYS 205 WRNSKDGSWF215 IQSLCAMLKQ225 YADKLEFMHI235 LTRVNRKVAT245 EFESFSFDAT 255 FHAKKQIPCI265 VSMLTKELYF275 YH
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| PDB ID: 3DEI Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
DNSYKMDYPE
43 MGLCIIINNK53 NFHKSTGMTS63 RSGTDVDAAN73 LRETFRNLKY83 EVRNKNDLTR 93 EEIVELMRDV103 SKEDHSKRSS113 FVCVLLSHGE123 EGIIFGTNGP133 VDLKKITNFF 143 RGDRCRSLTG153 KPKLFIIQAR164 GTELDCGIEK186 IPVDADFLYA196 YSTAPGYYSW 206 RNSKDGSWFI216 QSLCAMLKQY226 ADKLEFMHIL236 TRVNRKVATE246 FESFSFDATF 256 HAKKQIPCIV266 SMLTKELYFY276 H
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Isoquinoline-1,3,4-trione derivatives inactivate caspase-3 by generation of reactive oxygen species. J Biol Chem. 2008 Oct 31;283(44):30205-15. | ||||
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