Structure of PDB 7mvs Chain A Binding Site BS03

Receptor Information
>7mvs Chain A (length=674) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLADCSSKSPEECEIFLVEGDSAGGSTKSGRDSRTQAILPLRGKILNVE
KARLDRILNNNEIRQMITAFGTGIGGDFDLAKARYHKIVIMTDADVDGAH
IRTLLLTFFYRFMRPLIEAGYVYIAQPPTGYKGLGEMNADQLWETTMNPE
HRALLQVKLEDAIEADQTFEMLMGDVVENRRQFIEDNAVYARINERNITS
EMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKK
SARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGD
GAAAMRFTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPN
LLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGP
DFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPF
QVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASV
ILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEHQKTVVRRR
TQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAMESLQQRFK
LSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETILADEEVLL
QLVRDELTEIRDRFGDDRRTEIQL
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain7mvs Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mvs Optimization of TopoIV Potency, ADMET Properties, and hERG Inhibition of 5-Amino-1,3-dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Identification of a Lead with In Vivo Efficacy against MRSA.
Resolution2.60137 Å
Binding residue
(original residue number in PDB)		E28 D101
Binding residue
(residue number reindexed from 1)		E20 D93
Annotation score4
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
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:0006259 DNA metabolic process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:7mvs, PDBe:7mvs, PDBj:7mvs
PDBsum7mvs
PubMed34614347
UniProtP0A0K8|GYRB_STAAU DNA gyrase subunit B (Gene Name=gyrB);
P20831

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