Structure of PDB 5kax Chain A Binding Site BS01

Receptor Information
>5kax Chain A (length=158) Species: 194439 (Chlorobaculum tepidum TLS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDFECQFVCELKELAPVPALLIRTQTTMSELGSLFEAGYHDILQLLAGQG
KSPSGPPFARYFGMSAGTFEVEFGFPVEGGVEGSGRVVTGLTPSGKAASS
LYIGPYGEIEAVYDALMKWVDDNGFDLSGEAYEIYLDNPAETAPDQLRTR
VSLMLHES
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 chain5kax 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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PDB5kax Solution Binding and Structural Analyses Reveal Potential Multidrug Resistance Functions for SAV2435 and CTR107 and Other GyrI-like Proteins.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F35 E36 P57 Y106 Y135 L136 N138 P139
Binding residue
(residue number reindexed from 1)		F35 E36 P57 Y106 Y135 L136 N138 P139
Annotation score1
Binding affinityMOAD: Kd=0.78uM
PDBbind-CN: -logKd/Ki=6.11,Kd=0.78uM
Enzymatic activity
Enzyme Commision number ?
External links