Structure of PDB 6g60 Chain B Binding Site BS01

Receptor Information
>6g60 Chain B (length=506) Species: 266834 (Sinorhizobium meliloti 1021) [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
DAAVRESQARRWVVYEALRNGAYYPWDHQPLQKASERYMRNHMNLDTLEE
SKRYPR
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 chain6g60 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6g60 Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		N75 W129 W143 H145 H201 E386
Binding residue
(residue number reindexed from 1)		N71 W125 W139 H141 H197 E382
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:6g60, PDBe:6g60, PDBj:6g60
PDBsum6g60
PubMed35503214
UniProtO69787|BETC_RHIME Choline-sulfatase (Gene Name=betC)

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