Structure of PDB 4p05 Chain A Binding Site BS01

Receptor Information
>4p05 Chain A (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 ID4NS
InChIInChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
InChIKeyJBGHTSSFSSUKLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O
CACTVS 3.341O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O
FormulaC6 H5 N O6 S
Name4-nitrophenyl sulfate;
4-nitrophenyl hydrogen sulfate
ChEMBLCHEMBL609695
DrugBank
ZINCZINC000001633996
PDB chain4p05 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4p05 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.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H252 H356 N358 N436 I500 T501
Binding residue
(residue number reindexed from 1)		H252 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:4p05, PDBe:4p05, PDBj:4p05
PDBsum4p05
PubMed24601529
UniProtA0A0D6H805

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