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Receptor Information

>8bp2 Chain BBB (length=189) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVEK
ARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAHI
RTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPEH
RALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVY

Ligand ID

R8U

InChI

InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9+,10-,16+/m0/s1

InChIKey

ZSWMIFNWDQEXDT-ZESJGQACSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C@@H]1CN2[C@H]([C@H](C)O1)C3(Cc4cc5c(onc5N6[C@@H](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O
OpenEye OEToolkits 3.1.0.0	CC1CN2c3c(cc4c(c3F)onc4N5C(COC5=O)C)CC6(C2C(O1)C)C(=O)NC(=O)NC6=O
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CN2c3c(cc4c(c3F)onc4N5[C@H](COC5=O)C)CC6([C@H]2[C@@H](O1)C)C(=O)NC(=O)NC6=O
CACTVS 3.385	C[CH]1CN2[CH]([CH](C)O1)C3(Cc4cc5c(onc5N6[CH](C)COC6=O)c(F)c24)C(=O)NC(=O)NC3=O

Formula

C22 H22 F N5 O7

Name

Zoliflodacin;
(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

PDB chain

8bp2 Chain FbF Residue 2102 [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	8bp2 A 2.8 angstrom Structure of Zoliflodacin in a DNA Cleavage Complex with Staphylococcus aureus DNA Gyrase.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	G436 R458 G459
Binding residue (residue number reindexed from 1)	G20 R42 G43
Annotation score	1

Enzyme Commision number

5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).

	Molecular Function
GO:0003677	DNA binding
GO:0003918	DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524	ATP binding

	Biological Process
GO:0006265	DNA topological change

PDB	RCSB:8bp2, PDBe:8bp2, PDBj:8bp2
PDBsum	8bp2
PubMed	36675148
UniProt	P66937\|GYRB_STAAN DNA gyrase subunit B (Gene Name=gyrB)

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Structure of PDB 8bp2 Chain BBB Binding Site BS05