2024-07-06_00000339|ligand|9ATF

Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor; X-ray diffraction 1.50Å
Protein #1 313 residues (97% resolved)

MHHHHHHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ

MHHHHHHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ
Non polymer #2 A1AGO

InChI=1S/C26H42F2N4O9S/c1-15(2)11-19(23(35)30-20(24(36)42(38,39)40)12-17-7-10-29-22(17)34)31-25(37)41-14-18-3-4-21(33)32(18)13-16-5-8-26(27,28)9-6-16/h15-20,24,36H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,31,37)(H,38,39,40)/t17-,18-,19-,20-,24+/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F
Non polymer #3 A1AGP

InChI=1S/C26H42F2N4O9S/c1-15(2)11-19(23(35)30-20(24(36)42(38,39)40)12-17-7-10-29-22(17)34)31-25(37)41-14-18-3-4-21(33)32(18)13-16-5-8-26(27,28)9-6-16/h15-20,24,36H,3-14H2,1-2H3,(H,29,34)(H,30,35)(H,31,37)(H,38,39,40)/t17-,18-,19-,20-,24-/m0/s1

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F
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Reference