Structure of PDB 3ets Chain B Binding Site BS01

Receptor Information
>3ets Chain B (length=564) 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
LTKILDPKRDALLGALDAGLAHAGQQAKLEPDTPFGDALGVGPGRNWAHV
NSIAYDAKDDSIILSSRHQGVVKIGRDKQVKWILAPSKGWEKPLASKLLK
PVDANGKPITCNENGLCENSDFDFTYTQHTAWISSKGTLTIFDNGDGRHL
EQPALPTMKYSRFVEYKIDEKKGTVQQVWEYGKERGYDFYSPITSIIEYQ
ADRNTMFGFGGSIHLFDVGQPTVGKLNEIDYKTKEVKVEIDVLSDKPNQT
HYRALLVRPQQMFK
Ligand information
Ligand ID4MU
InChIInChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChIKeyHSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2Oc1cc(O)ccc1C(=C2)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)O
CACTVS 3.341CC1=CC(=O)Oc2cc(O)ccc12
FormulaC10 H8 O3
Name7-hydroxy-4-methyl-2H-chromen-2-one;
4-methylumbelliferone
ChEMBLCHEMBL12208
DrugBankDB07118
ZINCZINC000000058121
PDB chain3ets Chain B Residue 572 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ets A structural and biochemical basis for PAPS-independent sulfuryl transfer by aryl sulfotransferase from uropathogenic Escherichia coli.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H252 H356 X436 I500 T557
Binding residue
(residue number reindexed from 1)		H252 H349 X429 I493 T550
Annotation score5
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:3ets, PDBe:3ets, PDBj:3ets
PDBsum3ets
PubMed19036922
UniProtQ8FDI4|ASST_ECOL6 Arylsulfate sulfotransferase AssT (Gene Name=assT)

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