Structure of PDB 7kxb Chain A Binding Site BS01

Receptor Information
>7kxb Chain A (length=165) 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
LAVFDKNLYDKLVSS
Ligand information
Ligand IDXB1
InChIInChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28)
InChIKeyDFOUYIHNRZAXAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
ACDLabs 12.01C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S
FormulaC17 H27 N7 O3 S2
NameN-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
ChEMBL
DrugBank
ZINC
PDB chain7kxb 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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PDB7kxb Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D22 I23 A38 N40 G48 V49 L126 S128 G130 F132 F156
Binding residue
(residue number reindexed from 1)		D20 I21 A36 N38 G46 V47 L124 S126 G128 F130 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:7kxb, PDBe:7kxb, PDBj:7kxb
PDBsum7kxb
PubMed33636189
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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