Structure of PDB 5ssl Chain A Binding Site BS01

Receptor Information
>5ssl Chain A (length=167) 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
LAVFDKNLYDKLVSSFL
Ligand information
Ligand IDRR3
InChIInChI=1S/C15H14N6O2S/c1-21-14-13(8-19-21)17-10-18-15(14)20-24(22,23)9-12-4-2-11(3-5-12)6-7-16/h2-5,8,10H,6,9H2,1H3,(H,17,18,20)
InChIKeyMNVMBEGUZDUKJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c12
OpenEye OEToolkits 2.0.7Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N
CACTVS 3.385Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12
FormulaC15 H14 N6 O2 S
Name1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5ssl Chain A Residue 201 [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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PDB5ssl Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		I23 G48 V49 G130 F156 L160
Binding residue
(residue number reindexed from 1)		I21 G46 V47 G128 F154 L158
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:5ssl, PDBe:5ssl, PDBj:5ssl
PDBsum5ssl
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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