Structure of PDB 5srx Chain A Binding Site BS01

Receptor Information
>5srx 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 IDRIK
InChIInChI=1S/C17H17FN4O3/c18-10-1-3-12-13(7-10)21-16-15(12)17(20-9-19-16)22-5-6-25-11(8-22)2-4-14(23)24/h1,3,7,9,11H,2,4-6,8H2,(H,23,24)(H,19,20,21)/t11-/m1/s1
InChIKeyUSMUUUCYHOVMGT-LLVKDONJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385OC(=O)CC[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385OC(=O)CC[C@@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@@H](C4)CCC(=O)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)CCC(=O)O
FormulaC17 H17 F N4 O3
Name3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5srx 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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PDB5srx 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 S128 A129 G130 I131 F132
Binding residue
(residue number reindexed from 1)		I21 G46 V47 A50 S126 A127 G128 I129 F130
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:5srx, PDBe:5srx, PDBj:5srx
PDBsum5srx
PubMed36598939
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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