2024-07-06_00000340|ligand|9ATG

Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor; X-ray diffraction 1.75Å
Protein #1 313 residues (98% resolved)

MHHHHHHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ

MHHHHHHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ
Non polymer #2 A1AGS

InChI=1S/C27H36F2N4O11S/c1-14(2)9-18(24(36)31-19(25(37)45(39,40)41)11-16-7-8-30-23(16)35)32-26(38)42-13-17-4-6-22(34)33(17)12-15-3-5-20-21(10-15)44-27(28,29)43-20/h3,5,10,14,16-19,25,37H,4,6-9,11-13H2,1-2H3,(H,30,35)(H,31,36)(H,32,38)(H,39,40,41)/t16-,17-,18-,19-,25+/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)N2Cc3ccc4c(c3)OC(O4)(F)F
Non polymer #3 A1AGT

InChI=1S/C27H36F2N4O11S/c1-14(2)9-18(24(36)31-19(25(37)45(39,40)41)11-16-7-8-30-23(16)35)32-26(38)42-13-17-4-6-22(34)33(17)12-15-3-5-20-21(10-15)44-27(28,29)43-20/h3,5,10,14,16-19,25,37H,4,6-9,11-13H2,1-2H3,(H,30,35)(H,31,36)(H,32,38)(H,39,40,41)/t16-,17-,18-,19-,25-/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)N2Cc3ccc4c(c3)OC(O4)(F)F
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Reference