Structure of PDB 5sro Chain A Binding Site BS01

Receptor Information
>5sro 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 IDRCR
InChIInChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)/t18-/m1/s1
InChIKeyRIJVOOFUJLZCSA-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4CC5(CCC5)C(C4)(C(=O)O)F
CACTVS 3.385OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(Br)ccc5c34
ACDLabs 12.01O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(Br)ccc3c12
OpenEye OEToolkits 2.0.7c1cc2c(cc1Br)[nH]c3c2c(ncn3)N4C[C@](C5(C4)CCC5)(C(=O)O)F
FormulaC18 H16 Br F N4 O2
Name(8R)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5sro 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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PDB5sro 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)		D22 I23 G48 V49 A52 L126 A129 G130 I131
Binding residue
(residue number reindexed from 1)		D20 I21 G46 V47 A50 L124 A127 G128 I129
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:5sro, PDBe:5sro, PDBj:5sro
PDBsum5sro
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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