Structure of PDB 7tw8 Chain A Binding Site BS01

Receptor Information
>7tw8 Chain A (length=264) Species: 9606,2697049 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPAHLRLQPIYWSRDDVAQWLKWAENEFSLRPIDSNTFEMNGKALLLLTK
EDFRYRSPHSGDELYELLQHILAQPAAGDELKINAACRKVQHMVVKAALL
ADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYAT
HSDKFTDGVCLFWNCNVDRYPANSIVCRFDKSAFVNLKQLPFFYYSDSPC
ESHYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVY
KQFDTYNLWNTFTR
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain7tw8 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7tw8 High-resolution structures of the SARS-CoV-2 N7-methyltransferase inform therapeutic development.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R310 G333 P335 D352 A353 F367 Y368 W385 C387
Binding residue
(residue number reindexed from 1)		R88 G111 P113 D130 A131 F145 Y146 W163 C165
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004532 RNA exonuclease activity
GO:0008168 methyltransferase activity
GO:0043565 sequence-specific DNA binding

View graph for
Molecular Function
External links
PDB RCSB:7tw8, PDBe:7tw8, PDBj:7tw8
PDBsum7tw8
PubMed36075969
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep);
P41212|ETV6_HUMAN Transcription factor ETV6 (Gene Name=ETV6)

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