2026-09-05_00000210|ligand|9SP2

SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor GSA972; X-ray diffraction 2.00Å

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 A1JPD

InChI=1S/C20H22N8O5/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(30)15(29)13(33-19)7-28-12(6-25-26-28)5-10-1-3-11(4-2-10)20(31)32/h1-4,6,8,13,15-17,19,29-30H,5,7,9,21H2,(H,31,32)/t13-,15-,16-,17-,19-/m1/s1

InChI=1S/C20H22N8O5/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(30)15(29)13(33-19)7-28-12(6-25-26-28)5-10-1-3-11(4-2-10)20(31)32/h1-4,6,8,13,15-17,19,29-30H,5,7,9,21H2,(H,31,32)/t13-,15-,16-,17-,19-/m1/s1

SMILES: c1cc(ccc1Cc2cnnn2C[C@@H]3[C@H]([C@H]([C@@H](O3)N4CN=C5C4=NC=NC5N)O)O)C(=O)O

c1cc(ccc1Cc2cnnn2C[C@@H]3[C@H]([C@H]([C@@H](O3)N4CN=C5C4=NC=NC5N)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