2025-03-29_00000524
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ligand
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9Q8H
SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative BDH 34019023;
X-ray diffraction 1.80Å
Protein #1
304 residues (99% resolved)
Raw Sequence ...
SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENLYFQ
Canonical Sequence ...
SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENLYFQ
Protein #2
140 residues (82% resolved)
Raw Sequence ...
GAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQ
Canonical Sequence ...
GAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQ
Non polymer #3
A1I4H
InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
SMILES: CN1c2c(ncn2[C@@H]3CN(C[C@H]3O)C(=O)CCN)C(=O)N(C1=O)C
CN1c2c(ncn2[C@@H]3CN(C[C@H]3O)C(=O)CCN)C(=O)N(C1=O)C
Non polymer #4
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #5
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #6
IMD
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1
SMILES: c1c[nH+]c[nH]1
c1c[nH+]c[nH]1
Non polymer #7
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 #8
NA
InChI=1S/Na/q+1
InChI=1S/Na/q+1
SMILES: [Na+]
[Na+]
Non polymer #9
SAM
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
SMILES: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
Non polymer #10
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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