Structure of PDB 6fqm Chain A Binding Site BS03

Receptor Information
>6fqm Chain A (length=482) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGM
TPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQG
NFGSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPS
VLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAE
LMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQR
IVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDV
RKDANASVILNNLYKQTPLQTSFGVNMIALVNGRPKLINLKEALVHYLEH
QKTVVRRRTQYNLRKAKDRAHILEGLRIALDHIDEIISTIRESDTDKVAM
ESLQQRFKLSEKQAQAILDMRLRRLTGLERDKIEAEYNELLNYISELETI
LADEEVLLQLVRDELTEIRDRFGDDRRTEIQL
Ligand information
Ligand IDE32
InChIInChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
InChIKeyFBYRCTKKXBIHCM-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
OpenEye OEToolkits 2.0.6c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F)C5CC5
OpenEye OEToolkits 2.0.6c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CCC(C4)N)F)C5CC5
CACTVS 3.385N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
FormulaC17 H18 F N5 O
Name7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
ChEMBLCHEMBL4210894
DrugBank
ZINC
PDB chain6fqm Chain E Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fqm A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		R122 Y123
Binding residue
(residue number reindexed from 1)		R114 Y115
Annotation score1
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:6fqm, PDBe:6fqm, PDBj:6fqm
PDBsum6fqm
PubMed29538767
UniProtQ99XG5|GYRA_STAAN DNA gyrase subunit A (Gene Name=gyrA)

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