Structure of PDB 7ptj Chain A Binding Site BS04

Receptor Information
>7ptj Chain A (length=513) Species: 382 (Sinorhizobium meliloti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGKPNILIIMVDQLNGKLFPDGPADFLHAPNLKALAKRSARFHNNYTSS
PLSAPARASFMAGQLPSRTRVYDNAAEYQSSIPTYAHHLRRAGYYTALSG
KMHLVGPDQLHGFEERLTTDIYPADFGWTPDYRKPGERIDWWYHNLGSVT
GAGVAEITNQMEYDDEVAFLANQKLYQLSRENDDESRRPWCLTVSFTHPH
DPYVARRKFWDLYEDCEHLTPEVGAIPLDEQDPHSQRIMLSCDYQNFDVT
EENVRRSRRAYFANISYLDEKVGELIDTLTRTRMLDDTLILFCSDHGDML
GERGLWFKMNFFEGSARVPLMIAGPGIAPGLHLTPTSNLDVTPTLADLAG
ISLEEVRPWTDGVSLVPMVNGVERTEPVLMEYAAEASYAPLVAIREGKWK
YVYCALDPEQLFDLEADPLELTNLAENPRGPVDQATLTAFRDMRAAHWDM
EAFDAAVRESQARRWVVYEALRNGAYYPWDHQPLQKASERYMRNHMNLDT
LEESKRYPRGEGS
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 chain7ptj Chain A Residue 1110 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ptj Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D14 S54 D296 H297
Binding residue
(residue number reindexed from 1)		D13 S53 D295 H296
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:7ptj, PDBe:7ptj, PDBj:7ptj
PDBsum7ptj
PubMed35503214
UniProtO69787|BETC_RHIME Choline-sulfatase (Gene Name=betC)

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