Structure of PDB 7qg7 Chain B Binding Site BS01

Receptor Information
>7qg7 Chain B (length=169) 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]
VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFLEM
Ligand information
Ligand IDU08
InChIInChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
InChIKeyBRDWIEOJOWJCLU-LTGWCKQJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N
CACTVS 3.385Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N
CACTVS 3.385Nc1ncnn2c1ccc2[C]3(O[CH](CO)[CH](O)[CH]3O)C#N
OpenEye OEToolkits 2.0.7c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)CO)O)O)C#N
FormulaC12 H13 N5 O4
Name(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile;
Remdesivir, reacted form
ChEMBLCHEMBL2016757
DrugBankDB15686
ZINCZINC000084586789
PDB chain7qg7 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qg7 Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D22 I23 V49 L126 A129 G130 A154 F156 D157
Binding residue
(residue number reindexed from 1)		D20 I21 V47 L124 A127 G128 A152 F154 D155
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.-
External links
PDB RCSB:7qg7, PDBe:7qg7, PDBj:7qg7
PDBsum7qg7
PubMed35839840
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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