Structure of PDB 4p06 Chain B Binding Site BS01

Receptor Information
>4p06 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
LTKILDPKRDALLGALDAGAAHAGQQAKLEPDTPFGDALGVGPGRNWAHV
NSIAYDAKDDSIILSSRHQGVVKIGRDKQVKWILAPSKGWEKPLASKLLK
PVDANGKPITCNENGLCENSDFDFTYTQNTAWISSKGTLTIFDNGDGRHL
EQPALPTMKYSRFVEYKIDEKKGTVQQVWEYGKERGYDFYSPITSIIEYQ
ADRNTMFGFGGSIHLFDVGQPTVGKLNEIDYKTKEVKVEIDVLSDKPNQT
HYRALLVRPQQMFK
Ligand information
Ligand IDMUX
InChIInChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyFUYLLJCBCKRIAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)Oc2cc(O[S](O)(=O)=O)ccc12
OpenEye OEToolkits 1.9.2CC1=CC(=O)Oc2c1ccc(c2)OS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)Oc2ccc1c(OC(=O)C=C1C)c2
FormulaC10 H8 O6 S
Name(4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate
ChEMBLCHEMBL2074784
DrugBank
ZINCZINC000001532301
PDB chain4p06 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p06 Structural and mechanistic insights into the PAPS-independent sulfotransfer catalyzed by bacterial aryl sulfotransferase and the role of the DsbL/Dsbl system in its folding.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H252 A320 H356 N358 N436 I500 T501
Binding residue
(residue number reindexed from 1)		H252 A320 H349 N351 N429 I493 T494
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:0047686 arylsulfate sulfotransferase activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4p06, PDBe:4p06, PDBj:4p06
PDBsum4p06
PubMed24601529
UniProtA0A0D6H805

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