Structure of PDB 7gs5 Chain A Binding Site BS01

Receptor Information
>7gs5 Chain A (length=301) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
S
Ligand information
Ligand ID0TI
InChIInChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m1/s1
InChIKeyXYDTZHMQTYEJQN-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(C(=O)N2)O
CACTVS 3.385O[C@H]1C(=O)Nc2ccc(F)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)[C@H](C(=O)N2)O
CACTVS 3.385O[CH]1C(=O)Nc2ccc(F)cc12
ACDLabs 12.01c2cc1NC(=O)C(O)c1cc2F
FormulaC8 H6 F N O2
Name(3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
ChEMBL
DrugBank
ZINCZINC000100380560
PDB chain7gs5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7gs5 Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		H41 N142 G143 C145
Binding residue
(residue number reindexed from 1)		H41 N142 G143 C145
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.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7gs5, PDBe:7gs5, PDBj:7gs5
PDBsum7gs5
PubMed38289714
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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