Structure of PDB 5spc Chain A Binding Site BS01

Receptor Information
>5spc 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 IDQLF
InChIInChI=1S/C19H19N3O4/c23-15-5-1-4-12-13(15)8-14(19(25)26)16(12)22-18(24)11-7-10-3-2-6-20-17(10)21-9-11/h1,4-5,7,9,14,16,23H,2-3,6,8H2,(H,20,21)(H,22,24)(H,25,26)/t14-,16+/m0/s1
InChIKeyFYBAGYYARXHEJD-GOEBONIOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cnc4NCCCc4c3
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)CC(C2NC(=O)c3cc4c(nc3)NCCC4)C(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3cc4c(nc3)NCCC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc4NCCCc4c3
ACDLabs 12.01O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc2NCCCc2c1
FormulaC19 H19 N3 O4
Name(1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5spc 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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PDB5spc 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 G48 V49 A52 A129 G130 F156 L160
Binding residue
(residue number reindexed from 1)		D20 G46 V47 A50 A127 G128 F154 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:5spc, PDBe:5spc, PDBj:5spc
PDBsum5spc
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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