Structure of PDB 7oze Chain AAA Binding Site BS01

Receptor Information

>7oze Chain AAA (length=487) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

QRPNVVFIYADDIGYGDLSCNGAKTIHTPNVERLAKMGVRFTNAHSAAAT
STPSRYAMLTGEYAWRKAGTGIAAGDAAAIIRPERYTMANLFKDAGYNTG
VVGKWHLGLGDKGGEQDWNKPLQPGTNDIGFEYSFIMAATGDRVPCVFVE
NDQVINLDPNDPIQVSYKANFPGEPTGKDNPELLKMHPSHGHDQSIVNGI
SRIGYMKGGKSALWQDEKIAETLTGKAVSFIEGHKSAPFFLYFATQDAHV
PRVPSPQFAGKSGMGPRGDCLLEFDWSVGEILNALERLGLDKNTLVILSS
DNGPVVDDGYKDQAVELLGDHTPGGIYRGGKYSSFEAGTRIPCIWSWQGV
IRPGTVSDALLCQIDWFATFAEMLNVRLPEGAAPDSEPMLKAWTGKQKKG
REWLVLQNAQNNLSVTDGRWKYLRPGNGPAYLKAVNIELGNSKEPQLYDL
KKDPKEKNNVAGQNPELVKKMAAQLEKIVDGRYGLPL

Ligand information

• Ligand ID: G6S
• InChI: InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: OKUVUONOJCDUJY-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OS(=O)(=O)O
  ACDLabs 12.01: O=S(=O)(O)OCC1OC(O)C(O)C(O)C1O
  OpenEye OEToolkits 1.7.0: C(C1C(C(C(C(O1)O)O)O)O)OS(=O)(=O)O
  CACTVS 3.370: O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O9 S
• Name: 6-O-sulfo-beta-D-galactopyranose;
  D-GALACTOSE-6-SULFATE;
  6-O-sulfo-beta-D-galactose;
  6-O-sulfo-D-galactose;
  6-O-sulfo-galactose
• ZINC: ZINC000013507434
• PDB chain: 7oze Chain AAA Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7oze Sulfated glycan recognition by carbohydrate sulfatases of the human gut microbiota.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): S79 I100 H134 D170 R171 H220 H277 D336 K359 Y360
• Binding residue (residue number reindexed from 1): S51 I72 H106 D142 R143 H192 H249 D308 K331 Y332
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7oze, PDBe:7oze, PDBj:7oze
• PDBsum: 7oze
• PubMed: 35710619
• UniProt: Q8A7A1