Structure of PDB 7plr Chain DDD Binding Site BS01

Receptor Information

>7plr Chain DDD (length=184) Species: 11577 (La Crosse virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GMDYQEYQQFLARINTARDACVAKDIDVDLLMARHDYFGRELCKSLNIEY
RNDVPFIDIILDIRPEVDPLTIDAPHITPDNYLYINNVLYIIDYKVSVSN
ESSVITYDKYYELTRDISDRLSIPIEIVIIRIDPVSRDLHINSDRFKELY
PTIVVDINFNQFFDLKQLLYEKFGDDEEFLLKVA

Ligand information

Ligand ID

E4Z

InChI

InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1

InChIKey

FIDLLEYNNRGVFR-CTNGQTDRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O
CACTVS 3.385	OC1=C2N(C=CC1=O)N([C@@H]3COCCN3C2=O)[C@H]4c5ccc(F)c(F)c5CSc6ccccc46
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)[C@H](c3ccc(c(c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O
CACTVS 3.385	OC1=C2N(C=CC1=O)N([CH]3COCCN3C2=O)[CH]4c5ccc(F)c(F)c5CSc6ccccc46

Formula

C24 H19 F2 N3 O4 S

Name

Baloxavir acid

PDB chain

7plr Chain DDD Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7plr Crystal structure of the N-terminal endonuclease domain of La Crosse virus L-protein bound to compound Baloxavir
Resolution	2.64 Å
Binding residue (original residue number in PDB)	L30 M31 H34 D52 D79 D92 K94
Binding residue (residue number reindexed from 1)	L31 M32 H35 D53 D80 D93 K95
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.48: RNA-directed RNA polymerase.
3.1.-.-

External links

PDB	RCSB:7plr, PDBe:7plr, PDBj:7plr
PDBsum	7plr
PubMed	38656310
UniProt	A5HC98\|L_BUNLC RNA-directed RNA polymerase L (Gene Name=L)

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