Structure of PDB 5sou Chain A Binding Site BS01

Receptor Information
>5sou 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 IDWX7
InChIInChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m1/s1
InChIKeyFSJZPCQWTVULBE-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC(=O)O4
CACTVS 3.385O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34
ACDLabs 12.01C4N(c2c1c(ncc1)ncn2)CC(C3=NNC(O3)=O)CC4
CACTVS 3.385O=C1NN=C(O1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34
FormulaC13 H14 N6 O2
Name5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
ChEMBL
DrugBank
ZINC
PDB chain5sou 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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PDB5sou Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		I23 V49 A129 G130 A154 F156 D157 L160
Binding residue
(residue number reindexed from 1)		I21 V47 A127 G128 A152 F154 D155 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:5sou, PDBe:5sou, PDBj:5sou
PDBsum5sou
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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