Structure of PDB 7oz9 Chain AAA Binding Site BS01

Receptor Information
>7oz9 Chain AAA (length=482) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPNIIVFLVDDMGLMDTSVPFIADESGQPVRHPLNDWYHTPNMERLAKQG
ICFSTFYAQSVSSPSRASIMTGQNATRHGVTNWINAESNNRNPFGPPQWN
WKGLRKDMPTMPRVLQQAGYKTIHVGKAHFGCMGSEGENPLNIGFDVNIA
GSGIGHPGSYYGEWGYGHIKGQKIRAVPDLEKYHGTDTFLSEALTIEANR
EITKAVEEKRPFYLNMAHYAVHSPFQADKRFLSRYTDPDKNEQARAFATL
IEGMDKSLGDIMDQLEKLGIAENTLILFLGDNGGDAPLGDERGYGSSAPL
RGKKGTEFEGGMRVPFIAAWAKPEKKSKVQKNLPIEVGSMQTQLGTIMDI
YPTVLSVAGCEVPQNYVIDGFDLKKQLSGKVDKKRPESFLMHFPHAHRGS
YFTTYRMGDWKLIYYYLPETPKQPKALLYNLKDDPEERNELSAAHPDQCR
EMIREMSARLEKEGALYPVDKQGNELKPFVYF
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 AAA 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)		S62 W83 K127 H129 H156 H222 K304 H397
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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