Structure of PDB 5kcb Chain A Binding Site BS01

Receptor Information
>5kcb Chain A (length=165) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEYQLQQLASLTLVGIKETYENGRQAQQHIAGFWQRCYQEGVIADLQLKN
NGDLAGILGLCIPELDGKMSYMIAVTGDNSADIAKYDVITLASSKYMVFE
AQGAVPKAVQQKMEEVHHYIHQYQANTVKSAPFFELYQDGDTTSEKYITE
IWMPVKGLEHHHHHH
Ligand information
Ligand IDET
InChIInChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKeyQTANTQQOYSUMLC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
CACTVS 3.341CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
ACDLabs 10.04c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CC)N
FormulaC21 H20 N3
NameETHIDIUM
ChEMBLCHEMBL48166
DrugBankDB17031
ZINCZINC000000119632
PDB chain5kcb Chain A Residue 201 [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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PDB5kcb Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Resolution2.101 Å
Binding residue
(original residue number in PDB)		A32 W35 Q36 Y39 V106 Y138
Binding residue
(residue number reindexed from 1)		A31 W34 Q35 Y38 V105 Y137
Annotation score1
Binding affinityMOAD: Kd=0.99uM
PDBbind-CN: -logKd/Ki=6.00,Kd=0.99uM
Enzymatic activity
Enzyme Commision number ?
External links