2026-05-02_00000120|ligand|9PAK

Crystal structure of MERS-CoV 3CLpro with ALG-097655 (Inhibitor 2); X-ray diffraction 1.86Å
Protein #1 306 residues (99% resolved)

SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ

SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVVMQ
Non polymer #2 A1CHJ

InChI=1S/C25H31F6N5O4/c1-23(2,25(29,30)31)18(35-22(40)24(26,27)28)21(39)36-10-15-11-3-4-12(7-11)16(15)17(36)20(38)34-14(9-32)8-13-5-6-33-19(13)37/h3-4,9,11-18,32H,5-8,10H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b32-9-/t11-,12+,13+,14+,15-,16+,17+,18-/m1/s1

[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)C(F)(F)F)C=C4
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Reference