Structure of PDB 9grp Chain A Binding Site BS02

Receptor Information
>9grp 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]
SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQL
CQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDL
NDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFF
TYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNAS
SSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKF
PLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNEN
Ligand information
Ligand IDA1IOQ
InChIInChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKeyQCIARNIKNKKHFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2ncn(CCCl)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CCCl)C(=O)N(C1=O)C
FormulaC9 H11 Cl N4 O2
Name7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain9grp Chain A Residue 7218 [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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PDB9grp Crystal structures of SARS-CoV-2 methyltransferase nsp10-16 with Cap0-site binders
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C6823 D6824 L6825 Y6828 K6935
Binding residue
(residue number reindexed from 1)		C25 D26 L27 Y30 K137
Annotation score1
External links
PDB RCSB:9grp, PDBe:9grp, PDBj:9grp
PDBsum9grp
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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