2025-10-25_00000311
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ligand
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9RGG
Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL;
X-ray diffraction 1.58Å
Protein #1
53 residues (75% resolved)
Raw Sequence ...
MTGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEEDGPPMRE
Canonical Sequence ...
MTGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEEDGPPMRE
Protein #2
176 residues (90% resolved)
Raw Sequence ...
GALWDVPAPKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKSGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE
Canonical Sequence ...
GALWDVPAPKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKSGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE
Non polymer #3
A1JF2
InChI=1S/C18H16F2N2O2/c19-13-5-6-14(15(20)8-13)17(23)10-21-9-12-7-11-3-1-2-4-16(11)22-18(12)24/h1-8,17,21,23H,9-10H2,(H,22,24)/t17-/m0/s1
InChI=1S/C18H16F2N2O2/c19-13-5-6-14(15(20)8-13)17(23)10-21-9-12-7-11-3-1-2-4-16(11)22-18(12)24/h1-8,17,21,23H,9-10H2,(H,22,24)/t17-/m0/s1
SMILES: c1ccc2c(c1)cc(c(n2)O)CNC[C@@H](c3ccc(cc3F)F)O
c1ccc2c(c1)cc(c(n2)O)CNC[C@@H](c3ccc(cc3F)F)O
Biounit #1
hetero-1-1-mer
Download coordinates
Biounit #2
hetero-1-1-mer
Download coordinates
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Model
Reference
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