Structure of PDB 6g5z Chain B Binding Site BS06

Receptor Information
>6g5z Chain B (length=503) Species: 382 (Sinorhizobium meliloti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPNILIIMVDQLNGKLFPDGPADFLHAPNLKALAKRSARFHNNYTSSPLT
APARASFMAGQLPSRTRVYDNAAEYQSSIPTYAHHLRRAGYYTALSGKMH
LVGPDQLHGFEERLTTDIYPADFGWTPDYRKPGERIDWWYHNLGSVTGAG
VAEITNQMEYDDEVAFLANQKLYQLSRENDDESRRPWCLTVSFTHPHDPY
VARRKFWDLYEDCEHLTPEVGAIPLDEQDPHSQRIMLSCDYQNFDVTEEN
VRRSRRAYFANISYLDEKVGELIDTLTRTRMLDDTLILFCSDHGDMLGER
GLWFKMNFFEGSARVPLMIAGPGIAPGLHLTPTSNLDVTPTLADLAGISL
EEVRPWTDGVSLVPMVNGVERTEPVLMEYAAEASYAPLVAIREGKWKYVY
CALDPEQLFDLEADPLELTNLAENPRGPVDQATLTAFRDMRAAHWDMEAF
DAAVRESQARRWVVYEALRNGAYYPWDHQPLASERYMRNHMNLDTLEESK
RYP
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain6g5z Chain B Residue 1007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g5z Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		X54 N75 Y123 H201 K309
Binding residue
(residue number reindexed from 1)		X50 N71 Y119 H197 K305
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D14 Q15 T54 R58 K102 H104 T130 H201 D296 H297 K309
Catalytic site (residue number reindexed from 1) D10 Q11 T50 R54 K98 H100 T126 H197 D292 H293 K305
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:6g5z, PDBe:6g5z, PDBj:6g5z
PDBsum6g5z
PubMed35503214
UniProtO69787|BETC_RHIME Choline-sulfatase (Gene Name=betC)

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