Structure of PDB 7oz9 Chain BBB Binding Site BS01

Receptor Information
>7oz9 Chain BBB (length=483) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERPNIIVFLVDDMGLMDTSVPFIADESGQPVRHPLNDWYHTPNMERLAKQ
GICFSTFYAQSVSSPSRASIMTGQNATRHGVTNWINAESNNRNPFGPPQW
NWKGLRKDMPTMPRVLQQAGYKTIHVGKAHFGCMGSEGENPLNIGFDVNI
AGSGIGHPGSYYGEWGYGHIKGQKIRAVPDLEKYHGTDTFLSEALTIEAN
REITKAVEEKRPFYLNMAHYAVHSPFQADKRFLSRYTDPDKNEQARAFAT
LIEGMDKSLGDIMDQLEKLGIAENTLILFLGDNGGDAPLGDERGYGSSAP
LRGKKGTEFEGGMRVPFIAAWAKPEKKSKVQKNLPIEVGSMQTQLGTIMD
IYPTVLSVAGCEVPQNYVIDGFDLKKQLSGKVDKKRPESFLMHFPHAHRG
SYFTTYRMGDWKLIYYYLPETPKQPKALLYNLKDDPEERNELSAAHPDQC
REMIREMSARLEKEGALYPVDKQGNELKPFVYF
Ligand information
Ligand IDASG
InChIInChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
InChIKeyWHCJUIFHMJFEFZ-UIAUGNHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
ACDLabs 10.04O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
FormulaC8 H15 N O9 S
Name2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
N-acetyl-4-O-sulfo-beta-D-galactosamine;
2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
2-acetamido-2-deoxy-4-O-sulfo-galactose
ChEMBL
DrugBankDB01872
ZINCZINC000013513371
PDB chain7oz9 Chain BBB Residue 601 [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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PDB7oz9 Sulfated glycan recognition by carbohydrate sulfatases of the human gut microbiota.
Resolution1.907 Å
Binding residue
(original residue number in PDB)		S88 W109 K153 H155 H182 H248 K330 H423
Binding residue
(residue number reindexed from 1)		S63 W84 K128 H130 H157 H223 K305 H398
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004065 arylsulfatase activity
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7oz9, PDBe:7oz9, PDBj:7oz9
PDBsum7oz9
PubMed35710619
UniProtQ8A397

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