Structure of PDB 5soq Chain A Binding Site BS01

Receptor Information
>5soq 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 IDWWJ
InChIInChI=1S/C17H22N6O/c1-3-13-8-18-16-15(13)17(20-10-19-16)23-6-4-5-12(9-23)7-14-21-11(2)22-24-14/h8,10,12H,3-7,9H2,1-2H3,(H,18,19,20)/t12-/m1/s1
InChIKeyAUNHHPCCLQISEV-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc(no4)C
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4onc(C)n4)c12
ACDLabs 12.01c1(ncnc2c1c(CC)cn2)N3CCCC(C3)Cc4nc(C)no4
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)Cc4onc(C)n4)c12
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)Cc4nc(no4)C
FormulaC17 H22 N6 O
Name5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
ChEMBL
DrugBank
ZINC
PDB chain5soq 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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PDB5soq 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 G48 V49 L126 S128 A129 G130 F132 F156
Binding residue
(residue number reindexed from 1)		I21 G46 V47 L124 S126 A127 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:5soq, PDBe:5soq, PDBj:5soq
PDBsum5soq
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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