Structure of PDB 5kaw Chain A Binding Site BS01

Receptor Information
>5kaw 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 IDRHQ
InChIInChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24-
InChIKeyIWWWBRIIGAXLCJ-KRUMMXJUSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCNc1cc2c(cc1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)c4ccccc4C(=O)OCC
CACTVS 3.385CCNc1cc2OC3=CC(=[NH+]CC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C
ACDLabs 10.04O=C(OCC)c4ccccc4C=1c3c(OC=2C=1C=C(\C(=[NH+]/CC)C=2)C)cc(c(c3)C)NCC
OpenEye OEToolkits 1.7.5CCNc1cc2c(cc1C)C(=C3C=C(/C(=[NH+]\CC)/C=C3O2)C)c4ccccc4C(=O)OCC
FormulaC28 H31 N2 O3
NameRHODAMINE 6G
ChEMBL
DrugBank
ZINC
PDB chain5kaw Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kaw Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Q27 A31 W34 Y38 V105 P106 V109 E135 Y137 T142
Binding residue
(residue number reindexed from 1)		Q27 A31 W34 Y38 V105 P106 V109 E135 Y137 T142
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links