Structure of PDB 6rjy Chain A Binding Site BS02

Receptor Information

>6rjy Chain A (length=415) Species: 1422 (Geobacillus stearothermophilus)

KIELTFMFRGQPQEQTAYKNVVKKFEEKHPNVKVNIVVTSPDQYATKLRA
AIAGRKIPDVFYFNPGELRAYVNSNVLLDITKYVENSKGVNLQDIWEKGV
NKYRFDGEKVGQGNLYGLPKDLGPFALGYNKTMFEKAGIPLPDKDKPYTW
QEFIDVCKKLTKDTNGDGKLDQWGTGLNATWTLQGFVWSNGADWIDESKT
KVTVDDPKFIEALQFFADMQNKYKVTPSIAEAQTLDTYQRWLRGQLGFFP
VGPWDLAAFDQQIKFEYDLIPWPAGSTGKPATWVGSLGIGVSSMTKHPKE
AVELALYLSADPEGQKALVDQRVQLPNSVKVAEEWAKDPSIKPANKQEFL
DIINDYGHSFPTEYTYNGEWYDEFYRNLQPVLDGKMSAEEYVKKAKPKMQ
KLLDQAIEQEKQASK

Ligand information

• Ligand ID: AHR
• InChI: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1
• InChIKey: HMFHBZSHGGEWLO-QMKXCQHVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
  ACDLabs 10.04: OC1C(OC(O)C1O)CO
• Formula: C5 H10 O5
• Name: alpha-L-arabinofuranose;
  alpha-L-arabinose;
  L-arabinose;
  arabinose
• DrugBank: DB03142
• ZINC: ZINC000002569310
• PDB chain: 6rjy Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rjy Carbohydrate-Binding Capability and Functional Conformational Changes of AbnE, an Arabino-oligosaccharide Binding Protein.
• Resolution: 1.621 Å
• Binding residue (original residue number in PDB): F163 Y276 W292 D293
• Binding residue (residue number reindexed from 1): F125 Y238 W254 D255
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6rjy, PDBe:6rjy, PDBj:6rjy
• PDBsum: 6rjy
• PubMed: 32067952
• UniProt: B3EYM9