Structure of PDB 5sri Chain A Binding Site BS01

Receptor Information
>5sri 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 IDR9F
InChIInChI=1S/C10H7FN4/c11-5-1-2-6-7(3-5)15-10-8(6)9(12)13-4-14-10/h1-4H,(H3,12,13,14,15)
InChIKeyLFMLBPCSGKLSSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2[nH]c3cc(F)ccc3c12
ACDLabs 12.01Fc1ccc2c(c1)[NH]c1ncnc(N)c21
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N
FormulaC10 H7 F N4
Name7-fluoro-9H-pyrimido[4,5-b]indol-4-amine
ChEMBL
DrugBank
ZINC
PDB chain5sri Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sri 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 A52 A154 F156
Binding residue
(residue number reindexed from 1)		I21 G46 V47 A50 A152 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:5sri, PDBe:5sri, PDBj:5sri
PDBsum5sri
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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