2025-08-09_00000203|ligand|9D04

CO-CRYSTAL STRUCTURE OF CIRCULARLY PERMUTED HUMAN TASPASE-1 BOUND TO LIGAND SMDC994967 1-(ETHENESULFONYL)-4-{[4- (TRIFLUOROMETHOXY)PHENYL]METHYL}PIPERAZINE; X-ray diffraction 2.10Å
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 R1G

InChI=1S/C14H17F3N2O3S/c1-2-23(20,21)19-9-7-18(8-10-19)11-12-3-5-13(6-4-12)22-14(15,16)17/h2-6H,1,7-11H2

C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(cc2)OC(F)(F)F
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Reference