Structure of PDB 3elq Chain B Binding Site BS01

Receptor Information
>3elq Chain B (length=566) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGFKPAPPAGQLGAVIVDPYGNAPLTALVDLDSHVISDVKVTVHGKGEKG
VEISYPVGQESLKTYDGVPIFGLYQKFANKVTVEWKENGKVMKDDYVVHT
SAIVNNYMDNRSISDLQQTKVIKVAPGFEDRLYLVNTHTFTAQGSDLHWH
GEKDKNAGILDAGPATGALPFDIAPFTFIVDTEGEYRWWLDQDTFYDGRD
RDINKRGYLMGIRETPRGTFTAVQGQHWYEFDMMGQVLEDHKLPRGFADA
THESIETPNGTVLLRVGKSNYRRDDGVHVTTIRDHILEVDKSGRVVDVWD
LTKILDPKRDALLGALDAGAVLAHAGQQAKLEPDTPFGDALGVGPGRNWA
HVNSIAYDAKDDSIILSSRHQGVVKIGRDKQVKWILAPSKGWEKPLASKL
LKPVDANGKPITCNENGLCENSDFDFTYTQHTAWISSKGTLTIFDNGDGR
HLEQPALPTMKYSRFVEYKIDEKKGTVQQVWEYGKERGYDFYSPITSIIE
YQADRNTMFGFGGSIHLFDVGQPTVGKLNEIDYKTKEVKVEIDVLSDKPN
QTHYRALLVRPQQMFK
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain3elq Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3elq A structural and biochemical basis for PAPS-independent sulfuryl transfer by aryl sulfotransferase from uropathogenic Escherichia coli.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H252 H356 N358 H436 I500 T501
Binding residue
(residue number reindexed from 1)		H252 H351 N353 H431 I495 T496
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.2.22: aryl-sulfate sulfotransferase.
Gene Ontology
Molecular Function
GO:0004062 aryl sulfotransferase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0047686 arylsulfate sulfotransferase activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3elq, PDBe:3elq, PDBj:3elq
PDBsum3elq
PubMed19036922
UniProtQ8FDI4|ASST_ECOL6 Arylsulfate sulfotransferase AssT (Gene Name=assT)

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