Structure of PDB 7pth Chain A Binding Site BS02

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7pth Chain A Residue 602 [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)		D14 S54 D296 H297
Binding residue
(residue number reindexed from 1)		D11 S51 D293 H294
Annotation score1
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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