Structure of PDB 5ssl Chain A Binding Site BS02

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 202 [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)		G48 V49 G130 F156
Binding residue
(residue number reindexed from 1)		G46 V47 G128 F154
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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