Structure of PDB 8qre Chain I Binding Site BS01

Receptor Information

>8qre Chain I (length=103) Species: 127906 (Vibrio cholerae O1)

TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN

Ligand information

• Ligand ID: GAL
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 8qre Chain I Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qre Using Vibrio natriegens for High-Yield Production of Challenging Expression Targets and for Protein Perdeuteration.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): E51 Q56 H57 Q61 W88 N90 K91
• Binding residue (residue number reindexed from 1): E51 Q56 H57 Q61 W88 N90 K91
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0005534 galactose binding
• GO:0046812 host cell surface binding
• GO:0090729 toxin activity

Biological Process

• GO:0035821 modulation of process of another organism
• GO:0042531 positive regulation of tyrosine phosphorylation of STAT protein

Cellular Component

• GO:0005576 extracellular region
• GO:0016020 membrane
• GO:0020002 host cell plasma membrane
• GO:0042597 periplasmic space
• GO:1902494 catalytic complex

External links

• PDB: RCSB:8qre, PDBe:8qre, PDBj:8qre
• PDBsum: 8qre
• PubMed: 38359344
• UniProt: P01556|CHTB_VIBCH Cholera enterotoxin subunit B (Gene Name=ctxB)