Structure of PDB 4xr6 Chain A Binding Site BS02

Receptor Information

>4xr6 Chain A (length=597) Species: 155148 (Enterobacteria phage HK620)

QFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGN
VIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGH
SGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCH
IYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITL
GWNGYGSNCYVRKCRFINLVNSSVNAAHSTVYVNCPYSGVESCYFSMSSS
FARNIACSVQLHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQ
VENNIAVIYGQFVILGSDVTATVSGHLNDVIVSGNIVSIGERAAFSAPFG
AFIDIGPDNSGASNVQDIQRVLVTGNSFYAPANITDSAAITLRANLNGCT
FIANNFDCRYMVYNAPGTTSPVVQNLVWDKSNVIGGTHANQRAGQNLFDM
QFASVVNSTIEVQLSCEDLSMFSCILFPASCQLSYSKITVDSAWTKSMSN
TAVFEGNQQAGANVYVSYPATVNLTSYNTQGAVPFFSTDTNYAWVTSAYS
LSINENLDFSPPATYTNKANGQLVGVGYNEIGGVRSVSVRLMLQRQV

Ligand information

• Ligand ID: GLC
• 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-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 4xr6 Chain B Residue 6

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xr6 Single amino acid exchange in bacteriophage HK620 tailspike protein results in thousand-fold increase of its oligosaccharide affinity.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): H397 D430 G468 P469 D470 N471
• Binding residue (residue number reindexed from 1): H285 D318 G356 P357 D358 N359
• Annotation score: 4

External links

• PDB: RCSB:4xr6, PDBe:4xr6, PDBj:4xr6
• PDBsum: 4xr6
• UniProt: Q9AYY6