Structure of PDB 7n83 Chain B Binding Site BS02

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 403 [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)		F15 G17 K60 N82 G100
Binding residue
(residue number reindexed from 1)		F17 G19 K62 N84 G102
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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