Structure of PDB 7n83 Chain B Binding Site BS01

Receptor Information
>7n83 Chain B (length=348) 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]
AMSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTT
LPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHIST
IGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSV
KGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSR
NLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGL
HLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLL
LDDFVEIIKSQDLSVVSKVVKVTIDYTEISFMLWCKDGHVETFYPKLQ
Ligand information
Ligand IDWNM
InChIInChI=1S/C10H14N2O2S/c11-9-6-7-12(8-9)15(13,14)10-4-2-1-3-5-10/h1-5,9H,6-8,11H2/t9-/m0/s1
InChIKeyABNRKDROCBKFEH-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N2CC[C@@H](C2)N
CACTVS 3.385N[CH]1CCN(C1)[S](=O)(=O)c2ccccc2
CACTVS 3.385N[C@H]1CCN(C1)[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N2CCC(C2)N
ACDLabs 12.01c2(S(N1CCC(N)C1)(=O)=O)ccccc2
FormulaC10 H14 N2 O2 S
Name(3S)-1-(phenylsulfonyl)pyrrolidin-3-amine
ChEMBLCHEMBL4538484
DrugBank
ZINCZINC000045949365
PDB chain7n83 Chain B Residue 402 [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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PDB7n83 Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		I269 L345 Q346
Binding residue
(residue number reindexed from 1)		I271 L347 Q348
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:7n83, PDBe:7n83, PDBj:7n83
PDBsum7n83
PubMed37115000
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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