Structure of PDB 6ssy Chain A Binding Site BS01

Receptor Information
>6ssy 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 IDP7I
InChIInChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChIKeyQQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCC[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(CP(=O)(O)O)N
ACDLabs 12.01O=P(O)(O)CCN
FormulaC2 H8 N O3 P
Name(2-aminoethyl)phosphonic acid
ChEMBLCHEMBL1321977
DrugBank
ZINCZINC000055157330
PDB chain6ssy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ssy Desolvation of the substrate-binding protein TauA dictates ligand specificity for the alkanesulfonate ABC importer TauABC.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		Q30 G61 G79 P82 S131 T132 W176 D205
Binding residue
(residue number reindexed from 1)		Q9 G40 G58 P61 S110 T111 W155 D184
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.19,Kd=649uM
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:6ssy, PDBe:6ssy, PDBj:6ssy
PDBsum6ssy
PubMed31802112
UniProtQ47537|TAUA_ECOLI Taurine-binding periplasmic protein (Gene Name=tauA)

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