Structure of PDB 5bo9 Chain B Binding Site BS02

Receptor Information

>5bo9 Chain B (length=277) Species: 9606 (Homo sapiens)

WKFNRTAFLHQRQEILQHVDVIKNFSLTKNSVRIGQLMHYDYSSHKYVFS
ISNNFRSLLPDVSPIMNKHYNICAVVGNSGILTGSQCGQEIDKSDFVFRC
NFAPTEAFQRDVGRKTNLTTFNPSILEKYYNNLLTIQDRNNFFLSLKKLD
GAILWIPAFFFHTSATVTRTLVDFFVEHRGQLKVQLAWPGNIMQHVNRYW
KNKHLSPKRLSTGILMYTLASAICEEIHLYGFWPFGFDPNTREDLPYHYY
DQLPAEFQLLYRMHGEGLTKLTLSHCA

Ligand information

• Ligand ID: SIA
• InChI: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
• InChIKey: SQVRNKJHWKZAKO-YRMXFSIDSA-N
• SMILES:
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
  ACDLabs 10.04: O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
• Formula: C11 H19 N O9
• Name: N-acetyl-alpha-neuraminic acid;
  N-acetylneuraminic acid;
  sialic acid;
  alpha-sialic acid;
  O-SIALIC ACID
• ChEMBL: CHEMBL1234621
• DrugBank: DB03721
• ZINC: ZINC000004081651
• PDB chain: 5bo9 Chain I Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5bo9 Structure of human ST8SiaIII sialyltransferase provides insight into cell-surface polysialylation.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): N211 P212 S213 F249 R298
• Binding residue (residue number reindexed from 1): N122 P123 S124 F160 R209
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R298
• Catalytic site (residue number reindexed from 1): R209
• Enzyme Commision number: 2.4.3.-
  2.4.3.8: alpha-N-acetylneuraminate alpha-2,8-sialyltransferase.

Gene Ontology

Molecular Function

• GO:0008373 sialyltransferase activity

Biological Process

• GO:0006486 protein glycosylation

External links

• PDB: RCSB:5bo9, PDBe:5bo9, PDBj:5bo9
• PDBsum: 5bo9
• PubMed: 26192331
• UniProt: O43173|SIA8C_HUMAN Alpha-N-acetylneuraminate alpha-2,8-sialyltransferase ST8SIA3 (Gene Name=ST8SIA3)