Structure of PDB 6st0 Chain A Binding Site BS01

Receptor Information
>6st0 Chain A (length=298) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNVTVAYQTSAEPAKVAQADNTFAKESGATVDWRKFDSGASIVRALASG
DVQIGNLGSSPLAVAASQQVPIEVFLLASKLGNSEALVVKKTISKPEDLI
GKRIAVPFISTTHYSLLAALKHWGIKPGQVEIVNLQPPAIIAAWQRGDID
GAYVWAPAVNALEKDGKVLTDSEQVGQWGAPTLDVWVVRKDFAEKHPEVV
KAFAKSAIDAQQPYIANPDVWLKQPENISKLARLSGVPEGDVPGLVKGNT
YLTPQQQTAELTGPVNKAIIDTAQFLKEQGKVPAVANDYSQYVTSRFV
Ligand information
Ligand IDLUQ
InChIInChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
InChIKeyDBXNUXBLKRLWFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)CNCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C(CS(=O)(=O)O)NCC(=O)N
FormulaC4 H10 N2 O4 S
NameN-(2-acetamido)-2-aminoethanesulfonic acid;
N-(Carbamoylmethyl)taurine
ChEMBL
DrugBank
ZINCZINC000001659811
PDB chain6st0 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6st0 Desolvation of the substrate-binding protein TauA dictates ligand specificity for the alkanesulfonate ABC importer TauABC.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Q30 S32 G61 G79 P82 E106 S131 T132 W176 D205
Binding residue
(residue number reindexed from 1)		Q9 S11 G40 G58 P61 E85 S110 T111 W155 D184
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.13,Kd=7463nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6st0, PDBe:6st0, PDBj:6st0
PDBsum6st0
PubMed31802112
UniProtQ47537|TAUA_ECOLI Taurine-binding periplasmic protein (Gene Name=tauA)

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