Structure of PDB 7p24 Chain AAA Binding Site BS01

Receptor Information

>7p24 Chain AAA (length=494) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

KPLNIVYIMTDDHTAQMMSCYDTRYMETPNLDRIAEEGVLFTNSFVANSL
SGPSRACMITGKHSCANKFYDNTTCVFDSAQQTFPKLLQKAGYQTALVGK
WHLESLPSGFNYWEIVPGQGDYYNPDFITQNNDTIRKHGYITNLITDDAI
DWMEHKRDLDKPFCLLIHHKAIHRNWLADTCNLALYEDKTFPLPDNFFDD
YEGRPAAASQEMSIAKDMDMIYDLKMLRPDKDSRLKALYEKYIGRMDKAQ
RAAWDKFYDPIIADFYRQNLQGKELANWKFQRYMRDYMKTVKSLDDNVGR
VFDYLKKKGLLDNTLVVYTSDQGFYMGEHGWFDKRFMYEESMRTPLIMRL
PKGFDRRGKITEMVQNIDYAPTFLELAGAPVPEDIHGVSLVPLLKGEHPQ
DWRTALYYHFYEYPAEHMVKRHYGIRTERYKLIHFYNNINWWELYDLQAD
PTEMHNLYGQPEYESIAEELKVEMEKLQEQYNDPVRFSPERDKE

Ligand information

• Ligand ID: NGS
• InChI: InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
• InChIKey: WJFVEEAIYIOATH-FMDGEEDCSA-N
• SMILES:
  ACDLabs 10.04: O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
  CACTVS 3.341: CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
• Formula: C8 H15 N O9 S
• Name: 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose;
  2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose;
  N-ACETYL-D-GLUCOSAMINE-6-SULFATE;
  N-acetyl-6-O-sulfo-beta-D-glucosamine;
  2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose;
  2-acetamido-2-deoxy-6-O-sulfo-D-glucose;
  2-acetamido-2-deoxy-6-O-sulfo-glucose
• ZINC: ZINC000004096329
• PDB chain: 7p24 Chain AAA Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p24 Sulfated glycan recognition by carbohydrate sulfatases of the human gut microbiota.
• Resolution: 0.97 Å
• Binding residue (original residue number in PDB): L78 S79 N100 Q147 H201 R202 Y250 D361 K362 R363 E444 H445
• Binding residue (residue number reindexed from 1): L50 S51 N72 Q119 H173 R174 Y222 D333 K334 R335 E416 H417
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:7p24, PDBe:7p24, PDBj:7p24
• PDBsum: 7p24
• PubMed: 35710619
• UniProt: Q8A2X8