Structure of PDB 4em0 Chain B Binding Site BS01

Receptor Information
>4em0 Chain B (length=150) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAAAKFEMLSQEFFNSFITIYRPYLKLTEPILEKHNIYYGQWLILRDIAK
HQPTTLIEISHRRAIEKPTARKTLKALIENDLITVENSLEDKRQKFLTLT
PKGHELYEIVCLDVQKLQQAVVAKTNISQDQMQETINVMNQIHEILLKEA
Ligand information
Ligand IDKAN
InChIInChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
InChIKeySBUJHOSQTJFQJX-NOAMYHISSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O(C2C(O)C(OC1OC(CN)C(O)C(O)C1O)C(N)CC2N)C3OC(C(O)C(N)C3O)CO
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
FormulaC18 H36 N4 O11
NameKANAMYCIN A
ChEMBLCHEMBL1384
DrugBankDB01172
ZINCZINC000008214590
PDB chain4em0 Chain B Residue 302 [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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PDB4em0 Staphylococcus aureus MarR complexes
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y52 Y55 L56 Y70 W73 L74 R77 R94 V145 Q149
Binding residue
(residue number reindexed from 1)		Y21 Y24 L25 Y39 W42 L43 R46 R63 V114 Q118
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006950 response to stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4em0, PDBe:4em0, PDBj:4em0
PDBsum4em0
PubMed
UniProtQ6GEG9|Y2349_STAAR Uncharacterized HTH-type transcriptional regulator SAR2349 (Gene Name=SAR2349)

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