2025-02-22_00000036
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ligand
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7HP8
PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0014942-001;
X-ray diffraction 1.74Å
Protein #1
46 residues (85% resolved)
Raw Sequence ...
SMGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEE
Canonical Sequence ...
SMGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEE
Protein #2
168 residues (93% resolved)
Raw Sequence ...
MKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE
Canonical Sequence ...
MKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE
Non polymer #3
A1BGO
InChI=1S/C15H16N4O2/c1-3-14(20)18-12-6-11(8-17-9-12)15(21)19-13-4-5-16-7-10(13)2/h4-9H,3H2,1-2H3,(H,18,20)(H,16,19,21)
InChI=1S/C15H16N4O2/c1-3-14(20)18-12-6-11(8-17-9-12)15(21)19-13-4-5-16-7-10(13)2/h4-9H,3H2,1-2H3,(H,18,20)(H,16,19,21)
SMILES: CCC(=O)Nc1cc(cnc1)C(=O)Nc2ccncc2C
CCC(=O)Nc1cc(cnc1)C(=O)Nc2ccncc2C
Non polymer #4
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Biounit #1
hetero-1-1-mer
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Model
Reference
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