Structure of PDB 5sqy Chain A Binding Site BS01

Receptor Information
>5sqy 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 IDQWO
InChIInChI=1S/C22H20N4O5S/c27-16-3-1-2-11-13(16)8-14(21(29)30)17(11)26-20(28)12-6-7-15(18-19(12)32-9-23-18)25-22(31)24-10-4-5-10/h1-3,6-7,9-10,14,17,27H,4-5,8H2,(H,26,28)(H,29,30)(H2,24,25,31)/t14-,17+/m0/s1
InChIKeyHUIMCJCWKPGPKG-WMLDXEAASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(c4c3scn4)NC(=O)NC5CC5)C(=O)O
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)c5ncsc35
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(c4c3scn4)NC(=O)NC5CC5)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)c5ncsc35
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(NC(=O)NC2CC2)c2ncsc12
FormulaC22 H20 N4 O5 S
Name(1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5sqy 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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PDB5sqy 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 V49 A52 G130 A154 V155 F156 D157 L160
Binding residue
(residue number reindexed from 1)		D20 I21 V47 A50 G128 A152 V153 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:5sqy, PDBe:5sqy, PDBj:5sqy
PDBsum5sqy
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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