2026-08-15_00000045|ligand|29DA

Crystal structure of enterovirus D68-3Cpro in complex with RK-496; X-ray diffraction 2.08Å

Protein #1 189 residues (100% resolved)

Raw Sequence ...

GPGFDFAQAIMKKNTVVARTEKGEFTMLGVHDRVAVIPTHASVGETIYINDVETKVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRYEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTDTQKHHHHH

Canonical Sequence ...

GPGFDFAQAIMKKNTVVARTEKGEFTMLGVHDRVAVIPTHASVGETIYINDVETKVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRYEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTDTQKHHHHH

Non polymer #2 A1JQY

InChI=1S/C26H36F3N5O5/c27-26(28,29)15-32-25(39)34-20-13-17-8-5-7-16(12-17)6-3-1-2-4-10-30-24(38)21(35)19(33-23(20)37)14-18-9-11-31-22(18)36/h5,7-8,12,18-21,35H,1-4,6,9-11,13-15H2,(H,30,38)(H,31,36)(H,33,37)(H2,32,34,39)/t18-,19-,20-,21+/m0/s1

InChI=1S/C26H36F3N5O5/c27-26(28,29)15-32-25(39)34-20-13-17-8-5-7-16(12-17)6-3-1-2-4-10-30-24(38)21(35)19(33-23(20)37)14-18-9-11-31-22(18)36/h5,7-8,12,18-21,35H,1-4,6,9-11,13-15H2,(H,30,38)(H,31,36)(H,33,37)(H2,32,34,39)/t18-,19-,20-,21+/m0/s1

SMILES: c1cc2cc(c1)C[C@@H](C(=O)N[C@H]([C@H](C(=O)NCCCCCC2)O)C[C@@H]3CCNC3=O)NC(=O)NCC(F)(F)F

c1cc2cc(c1)C[C@@H](C(=O)N[C@H]([C@H](C(=O)NCCCCCC2)O)C[C@@H]3CCNC3=O)NC(=O)NCC(F)(F)F

Biounit #1 monomer

Reference