2026-09-05_00000212|ligand|9SP4

SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor GSA964; X-ray diffraction 1.90Å

Protein #1 302 residues (98% resolved)

Raw Sequence ...

GSMASSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN

Canonical Sequence ...

Protein #2 142 residues (80% resolved)

Raw Sequence ...

GSMAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPMLQ

Canonical Sequence ...

GSMAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPMLQ

Non polymer #3 A1JPG

InChI=1S/C20H20N8O5/c21-17-14-18(23-8-22-17)28(9-24-14)19-16(30)15(29)13(33-19)7-27-6-11(25-26-27)5-10-3-1-2-4-12(10)20(31)32/h1-4,6,8-9,13,15-16,19,29-30H,5,7H2,(H,31,32)(H2,21,22,23)/t13-,15-,16-,19-/m1/s1

InChI=1S/C20H20N8O5/c21-17-14-18(23-8-22-17)28(9-24-14)19-16(30)15(29)13(33-19)7-27-6-11(25-26-27)5-10-3-1-2-4-12(10)20(31)32/h1-4,6,8-9,13,15-16,19,29-30H,5,7H2,(H,31,32)(H2,21,22,23)/t13-,15-,16-,19-/m1/s1

SMILES: c1ccc(c(c1)Cc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)O

c1ccc(c(c1)Cc2cn(nn2)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)O

Non polymer #4 MES

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

SMILES: C1COCC[NH+]1CCS(=O)(=O)[O-]

C1COCC[NH+]1CCS(=O)(=O)[O-]

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 hetero-1-1-mer

Reference