2026-09-05_00000209
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ligand
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9SP1
SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 1116;
X-ray diffraction 2.03Å
Protein #1
302 residues (98% resolved)
Raw Sequence ...
GSMASSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN
Canonical Sequence ...
GSMASSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN
Protein #2
142 residues (80% resolved)
Raw Sequence ...
GSMAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPMLQ
Canonical Sequence ...
GSMAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCDQLREPMLQ
Non polymer #3
A1JPC
InChI=1S/C13H17N9O3/c14-1-6-2-21(20-19-6)3-7-9(23)10(24)13(25-7)22-5-18-8-11(15)16-4-17-12(8)22/h2,4-5,7,9-10,13,23-24H,1,3,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChI=1S/C13H17N9O3/c14-1-6-2-21(20-19-6)3-7-9(23)10(24)13(25-7)22-5-18-8-11(15)16-4-17-12(8)22/h2,4-5,7,9-10,13,23-24H,1,3,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
SMILES: c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CN
c1c(nnn1C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CN
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)
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
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
hetero-1-1-mer
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Model
Reference
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