Structure of PDB 9eml Chain A Binding Site BS03

Receptor Information
>9eml Chain A (length=300) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLC
QYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLN
DFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFT
YICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASS
SEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFP
LKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNENL
Ligand information
Ligand IDEDT
InChIInChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyKCXVZYZYPLLWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
OpenEye OEToolkits 1.5.0C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
FormulaC10 H16 N2 O8
Name{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID
ChEMBLCHEMBL858
DrugBankDB00974
ZINCZINC000019364242
PDB chain9eml Chain A Residue 7213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9eml SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A6914 T6949 Y6950 G6953 Q6957
Binding residue
(residue number reindexed from 1)		A115 T150 Y151 G154 Q158
Annotation score1
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:0004483 mRNA (nucleoside-2'-O-)-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:9eml, PDBe:9eml, PDBj:9eml
PDBsum9eml
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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