Structure of PDB 7pth Chain A Binding Site BS01

Receptor Information
>7pth Chain A (length=517) Species: 382 (Sinorhizobium meliloti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKPNILIIMVDQLNGKLFPDGPADFLHAPNLKALAKRSARFHNNYTSSPL
SAPARASFMAGQLPSRTRVYDNAAEYQSSIPTYAHHLRRAGYYTALSGKM
HLVGPDQLHGFEERLTTDIYPADFGWTPDYRKPGERIDWWYHNLGSVTGA
GVAEITNQMEYDDEVAFLANQKLYQLSRENDDESRRPWCLTVSFTHPHDP
YVARRKFWDLYEDCEHLTPEVGAIPLDEQDPHSQRIMLSCDYQNFDVTEE
NVRRSRRAYFANISYLDEKVGELIDTLTRTRMLDDTLILFCSDHGDMLGE
RGLWFKMNFFEGSARVPLMIAGPGIAPGLHLTPTSNLDVTPTLADLAGIS
LEEVRPWTDGVSLVPMVNGVERTEPVLMEYAAEASYAPLVAIREGKWKYV
YCALDPEQLFDLEADPLELTNLAENPRGPVDQATLTAFRDMRAAHWDMEA
FDAAVRESQARRWVVYEALRNGAYYPWDHQPLQKASERYMRNHMNLDTLE
ESKRYPRGEGSHHHHHH
Ligand information
Ligand IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain7pth Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pth Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y123 W129 W143 H145 H201 K309
Binding residue
(residue number reindexed from 1)		Y120 W126 W140 H142 H198 K306
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.6.6: choline-sulfatase.
Gene Ontology
Molecular Function
GO:0008484 sulfuric ester hydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047753 choline-sulfatase activity
Biological Process
GO:0042425 choline biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7pth, PDBe:7pth, PDBj:7pth
PDBsum7pth
PubMed35503214
UniProtO69787|BETC_RHIME Choline-sulfatase (Gene Name=betC)

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