Structure of PDB 6xl8 Chain B Binding Site BS02

Receptor Information

>6xl8 Chain B (length=257) Species: 9606 (Homo sapiens)

SKQLPQAIIIGVKKGGTRALLEFLRVHPDVRAVGAEPHFFDRSYDKGLAW
YRDLMPRTLDGQITMEKTPSYFVTREAPARISAMSKDTKLIVVVRDPVTR
AISDYTQTLSKRPDIPTFESLTFKNRTAGLIDTSWSAIQIGIYAKHLEHW
LRHFPIRQMLFVSGERLISDPAGELGRVQDFLGLKRIITDKHFYFNKTKG
FPCLKKAEGSSRPHCLGKTKGRTHPEIDREVVRRLREFYRPFNLKFYQMT
GHDFGWD

Ligand information

• Ligand ID: IDS
• InChI: InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1
• InChIKey: COJBCAMFZDFGFK-VCSGLWQLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.5.0: [C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O
  CACTVS 3.341: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
  CACTVS 3.341: O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
  ACDLabs 10.04: O=S(=O)(OC1C(O)C(O)C(OC1O)C(=O)O)O
• Formula: C6 H10 O10 S
• Name: 2-O-sulfo-alpha-L-idopyranuronic acid;
  O2-SULFO-GLUCURONIC ACID;
  2-O-sulfo-alpha-L-iduronic acid;
  2-O-sulfo-L-iduronic acid;
  2-O-sulfo-iduronic acid
• DrugBank: DB02264
• ZINC: ZINC000004096028
• PDB chain: 6xl8 Chain D Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xl8 Deciphering the substrate recognition mechanisms of the heparan sulfate 3- O -sulfotransferase-3.
• Resolution: 2.34 Å
• Binding residue (original residue number in PDB): K161 Q255 K259
• Binding residue (residue number reindexed from 1): K13 Q107 K111
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.8.2.30: [heparan sulfate]-glucosamine 3-sulfotransferase 3.

Gene Ontology

Molecular Function

• GO:0008146 sulfotransferase activity

External links

• PDB: RCSB:6xl8, PDBe:6xl8, PDBj:6xl8
• PDBsum: 6xl8
• PubMed: 34458837
• UniProt: Q9Y663|HS3SA_HUMAN Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 (Gene Name=HS3ST3A1)