Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T15700 | Target Info | |||
| Target Name | Caspase-8 (CASP8) | ||||
| Synonyms | MORT1-associated CED-3 homolog; MCH5; MACH; ICE-like apoptotic protease 5; FLICE; FADD-like ICE; FADD-homologous ICE/CED-3-like protease; CASP-8; CAP4; Apoptotic protease Mch-5; Apoptotic cysteine protease | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | CASP8 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | DTD | Ligand Info | |||
| Canonical SMILES | C1C(C(CSS1)O)O | ||||
| InChI | 1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 | ||||
| InChIKey | YPGMOWHXEQDBBV-IMJSIDKUSA-N | ||||
| PubChem Compound ID | 439407 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4JJ7 Caspase-3 specific unnatural amino acid-based peptides | ||||||
| Method | X-ray diffraction | Resolution | 1.18 Å | Mutation | No | [1] |
| PDB Sequence |
DKVYQMKSKP
232 RGYCLIINNH242 NFAKAREKVP252 KLHSIRDRNG262 THLDAGALTT272 TFEELHFEIK 282 PHDDCTVEQI292 YEILKIYQLM302 DHSNMDCFIC312 CILSHGDKGI322 IYGTDGQEAP 332 IYELTSQFTG342 LKCPSLAGKP352 KVFFIQACQG362 DNYQKGIPVE372 TDTRYIPDEA 397 DFLLGMATVN407 NCVSYRNPAE417 GTWYIQSLCQ427 SLRERCPRGD437 DILTILTEVN 447 YEVSNKDDKK457 NMGKQMPQPT467 FTLRKKLVFP477 S
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| PDB ID: 4PRZ Caspase-8 specific unnatural amino acid peptides | ||||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [2] |
| PDB Sequence |
DKVYQMKSKP
232 RGYCLIINNH242 NFAKAREKVP252 KLHSIRDRNG262 THLDAGALTT272 TFEELHFEIK 282 PHDDCTVEQI292 YEILKIYQLM302 DHSNMDCFIC312 CILSHGDKGI322 IYGTDGQEAP 332 IYELTSQFTG342 LKCPSLAGKP352 KVFFIQACQG362 DNYQKGIPVE372 TTRYIPDEAD 398 FLLGMATVNN408 CVSYRNPAEG418 TWYIQSLCQS428 LRERCPRGDD438 ILTILTEVNY 448 EVSNKDDKKN458 MGKQMPQPTF468 TLRKKLVFPS478
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| PDB ID: 1QTN CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [3] |
| PDB Sequence |
> Chain A
DKVYQMKSKP 232 RGYCLIINNH242 NFAKAREKVP252 KLHSIRDRNG262 THLDAGALTT272 TFEELHFEIK 282 PHDDCTVEQI292 YEILKIYQLM302 DHSNMDCFIC312 CILSHGDKGI322 IYGTDGQEAP 332 IYELTSQFTG342 LKCPSLAGKP352 KVFFIQACQG362 DNYQKGIPVE372 TD > Chain B TRYIPDEADF 399 LLGMATVNNC409 VSYRNPAEGT419 WYIQSLCQSL429 RERCPRGDDI439 LTILTEVNYE 449 VSNKDDKKNM459 GKQMPQPTFT469 LRKKLVFPSD479
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| PDB ID: 2C2Z Crystal structure of caspase-8 in complex with aza-peptide Michael acceptor inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [4] |
| PDB Sequence |
> Chain A
DKVYQMKSKP 232 RGYCLIINNH242 NFAKAREKVP252 KLHSIRDRNG262 THLDAGALTT272 TFEELHFEIK 282 PHDDCTVEQI292 YEILKIYQLM302 DHSNMDCFIC312 CILSHGDKGI322 IYGTDGQEAP 332 IYELTSQFTG342 LKCPSLAGKP352 KVFFIQACQG362 DNYQKGIPVE372 > Chain B TRYIPDEADF 399 LLGMATVNNC409 VSYRNPAEGT419 WYIQSLCQSL429 RERCPRGDDI439 LTILTEVNYE 449 VSNKDDKKNM459 GKQMPQPTFT469 LRKKLVFPSD479
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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 .DTD or .DTD2 or .DTD3 or :3DTD;style chemicals stick;color identity;select .A:334 or .A:337 or .B:396 or .B:399 or .B:401 or .B:467 or .B:468 or .B:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Selective detection of caspase-3 versus caspase-7 using activity-based probes with key unnatural amino acids. ACS Chem Biol. 2013 Jul 19;8(7):1558-66. | ||||
| REF 2 | Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids. ACS Chem Biol. 2014 Oct 17;9(10):2194-8. | ||||
| REF 3 | The atomic-resolution structure of human caspase-8, a key activator of apoptosis. Structure. 1999 Sep 15;7(9):1135-43. | ||||
| REF 4 | Design, synthesis, and evaluation of aza-peptide Michael acceptors as selective and potent inhibitors of caspases-2, -3, -6, -7, -8, -9, and -10. J Med Chem. 2006 Sep 21;49(19):5728-49. | ||||
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