Structure of PDB 9grq Chain A Binding Site BS01

Receptor Information
>9grq 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 IDTEP
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
ACDLabs 10.04O=C2N(c1ncnc1C(=O)N2C)C
FormulaC7 H8 N4 O2
NameTHEOPHYLLINE
ChEMBLCHEMBL190
DrugBankDB00277
ZINCZINC000018043251
PDB chain9grq Chain A Residue 7201 [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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PDB9grq Crystal structures of SARS-CoV-2 methyltransferase nsp10-16 with Cap0-site binders
Resolution1.85 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:9grq, PDBe:9grq, PDBj:9grq
PDBsum9grq
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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