Structure of PDB 6ust Chain D Binding Site BS01

Receptor Information
>6ust Chain D (length=462) Species: 154046 (Hungatella hathewayi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNFLFIFMDDMGWRDLACTGSTFYETPNIDRLCRQGMVFANSYASCPVCS
PSRASYLTGQYPARLGVTDWIDMEGTSHPLRGKLIDAPYIKHLPEGEYTI
AQALKDAGYETWHVGKWHLGGREYYPDHFGFDVNIGGCSWGHPHEGYFSP
YGIETLPEGPEGEYLTDRITDEAVRLLKERKAGGSRKPFYMNLCHYAVHT
PIQVKDEDRERFEKKAREQGLDQETALVEGEFHHTEDKKGRRVVRRVIQS
DPSYAGMIWNLDQNIGRLLEALSECGEEENTVVVFTSDNGGLATSEGSPT
CNLPASEGKGWVYEGGTRVPLIVKYPGHVAPGSRCDVPVTTPDFYPTFLE
LAGVPQKSGIPIDGRSIVPLLAGNHMPERPVFWHYPHYGNQGGTPAASVV
LGDYKYIEFFEDGRGELYDLKADFSETNNICENMPEMAARLRMLLHGWQR
EVCARFPEVNEA
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 chain6ust Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ust Structural Insights into Endobiotic Reactivation by Human Gut Microbiome-Encoded Sulfatases.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D13 D14 C53 D292 N293
Binding residue
(residue number reindexed from 1)		D9 D10 C49 D288 N289
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D13 D14 C53 R57 K120 H122 G145 H203 D292 N293 K313
Catalytic site (residue number reindexed from 1) D9 D10 C49 R53 K116 H118 G141 H199 D288 N289 K309
Enzyme Commision number 3.1.6.1: arylsulfatase (type I).
Gene Ontology
Molecular Function
GO:0004065 arylsulfatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6ust, PDBe:6ust, PDBj:6ust
PDBsum6ust
PubMed32993284
UniProtA0A174CV66

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