Structure of PDB 6fny Chain D Binding Site BS01

Receptor Information
>6fny Chain D (length=510) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGKPNILIIMVDQLNGKLFPDGPADFLHAPNLKALAKRSARFHNNYTSSP
LCAPARASFMAGQLPSRTRVYDNAAEYQSSIPTYAHHLRRAGYYTALSGK
MHFVGPDQLHGFEERLTTDIYPADFGWTPDYRKPGERIDWWYHNLGSVTG
AGVAEITNQMEYDDEVAFLANQKLYQLSRENDDESRRPWCLTVSFTHPHD
PYVARRKFWDLYEDCEHLTPEVGAIPLDEQDPHSQRIMLSCDYQNFDVTE
ENVRRSRRAYFANISYLDEKVGELIDTLTRTRMLDDTLILFCSDHGDMLG
ERGLWFKMNFFEGSARVPLMIAGPGIAPGLHLTPTSNLDVTPTLADLAGI
SLEEVRPWTDGVSLVPMVNGVERTEPVLMEYAAEASYAPLVAIREGKWKY
VYCALDPEQLFDLEADPLELTNLAENPRGPVDQATLTAFRDMRAAHWDME
AFDAAVRESQARRWVVYEALRNGAYYPWDHQPLQKASERYMRNHMNLDTL
EESKRYPRGE
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 chain6fny Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fny Structural and Mechanistic Analysis of the Choline Sulfatase from Sinorhizobium melliloti: A Class I Sulfatase Specific for an Alkyl Sulfate Ester.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		D14 C54 D296 H297
Binding residue
(residue number reindexed from 1)		D12 C52 D294 H295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D14 Q15 C54 R58 K102 H104 T130 H201 D296 H297 K309
Catalytic site (residue number reindexed from 1) D12 Q13 C52 R56 K100 H102 T128 H199 D294 H295 K307
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:6fny, PDBe:6fny, PDBj:6fny
PDBsum6fny
PubMed29458126
UniProtO69787|BETC_RHIME Choline-sulfatase (Gene Name=betC)

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