Structure of PDB 2aac Chain B Binding Site BS01

Receptor Information

>2aac Chain B (length=163) Species: 562 (Escherichia coli)

NDPLLPGYSFNAHLVAGLTPIEANGYLDFFIDRPLGMKGYILNLTIRGQG
VVKNQGREFVCRPGDILLFPPGEIHHYGRHPEAREWYHQWVYFRPRAYWH
EWLNWPSIFANTGFFRPDEAHQPHFSDLFGQIINAGQGEGRYSELLAINL
LEQLLLRRMEAIN

Ligand information

• Ligand ID: FCB
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: SHZGCJCMOBCMKK-FPRJBGLDSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: beta-D-fucopyranose;
  beta-D-fucose;
  6-deoxy-beta-D-galactopyranose;
  D-fucose;
  fucose
• DrugBank: DB04062
• ZINC: ZINC000001532816
• PDB chain: 2aac Chain B Residue 179

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2aac The 1.6 A crystal structure of the AraC sugar-binding and dimerization domain complexed with D-fucose.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): P8 L9 F15 T24 R38 Y82 H93 W95
• Binding residue (residue number reindexed from 1): P3 L4 F10 T19 R33 Y77 H88 W90
• Annotation score: 4
• Binding affinity: MOAD: Kd=6mM
  PDBbind-CN: -logKd/Ki=2.22,Kd=6mM

Gene Ontology

Biological Process

• GO:0006355 regulation of DNA-templated transcription

External links

• PDB: RCSB:2aac, PDBe:2aac, PDBj:2aac
• PDBsum: 2aac
• PubMed: 9367758
• UniProt: P0A9E0|ARAC_ECOLI Arabinose operon regulatory protein (Gene Name=araC)