2025-08-09_00000201|ligand|9D02

Co-crystal structure of circularly permuted human taspase-1 bound to ligand SMDC1014883 (2R)-4-(ethenesulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-[(prop-2-yn-1-yloxy)methyl]piperazine; X-ray diffraction 2.15Å
Protein #1 339 residues (94% resolved)

MTVGAVVVDHEGNVAAAVSSGGLALKHPGRVGQAALYGCGCWAENTGAHNPYSTAVSTSGCGEHLVRTILARECSHALQAEDAHQALLETMQNKFISSPFLASEDGVLGGVIVLRSCRCSAEPDSSQNKQTLLVEFLWSHTTESMCVGYMSAQDGKAKTHISRLPPGAVAGQSVAIEGGVCRLEGSGSGGFVLVHAGAGYHSESKAKEYKHVCKRACQKAIEKLQAGALATDAVTAALVELEDSPFTNAGMGSNLNLLGEIECDASIMDGKSLNFGAVGALSGIKNPVSVANRLLCEGQKGKLSAGRIPPCFLVGEGAYRWAVDHGIPSCPLEHHHHHH

MTVGAVVVDHEGNVAAAVSSGGLALKHPGRVGQAALYGCGCWAENTGAHNPYSTAVSTSGCGEHLVRTILARECSHALQAEDAHQALLETMQNKFISSPFLASEDGVLGGVIVLRSCRCSAEPDSSQNKQTLLVEFLWSHTTESMCVGYMSAQDGKAKTHISRLPPGAVAGQSVAIEGGVCRLEGSGSGGFVLVHAGAGYHSESKAKEYKHVCKRACQKAIEKLQAGALATDAVTAALVELEDSPFTNAGMGSNLNLLGEIECDASIMDGKSLNFGAVGALSGIKNPVSVANRLLCEGQKGKLSAGRIPPCFLVGEGAYRWAVDHGIPSCPLEHHHHHH
Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #3 NA

InChI=1S/Na/q+1

[Na+]
Non polymer #4 R1J

InChI=1S/C18H20F4N2O4S/c1-3-9-27-13-15-12-24(29(25,26)4-2)8-7-23(15)11-14-5-6-17(16(19)10-14)28-18(20,21)22/h1,4-6,10,15H,2,7-9,11-13H2/t15-/m1/s1

C=CS(=O)(=O)N1CCN([C@H](C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F
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Reference