Structure of PDB 6t72 Chain A Binding Site BS01

Receptor Information

>6t72 Chain A (length=242) Species: 190650 (Caulobacter vibrioides CB15)

AYTTAQLVTAYTNANLGKAPDAATTLTLDAYATQTQTGGLSDAAALTNTL
KLVNSTTAVAIQTYQFFTGVAPSAAGLDFLVDSTTNTNDLNDAYYSKFAQ
ENRFINFSINLATGAGAGATAFAAAYTGVSYAQTVATAYDKIIGNAVATA
AGVDVAAAVAFLSRQANIDYLTAFVRANTPFTAAADIDLAVKAALIGTIL
NAATVSGIGGYATATAAMINDLSDGALSTDNAAGVNLFTAYP

Ligand information

• Ligand ID: MRH
• InChI: InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7+,8+/m1/s1
• InChIKey: LMIZXKMXHCOVTQ-PCRKCNGPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1C(C(C(C(O1)O)O)O)NC(=O)C
  OpenEye OEToolkits 2.0.7: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)NC(=O)C
  CACTVS 3.385: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(C)=O
  CACTVS 3.385: C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O
• Formula: C8 H15 N O5
• Name: 4-acetamido-4,6-dideoxy-alpha-D-mannopyranose;
  alpha-N-Acetylperosamine;
  4-acetamido-4,6-dideoxy-alpha-D-mannose;
  4-acetamido-4,6-dideoxy-D-mannose;
  4-acetamido-4,6-dideoxy-mannose
• PDB chain: 6t72 Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t72 In Situ Structure of an Intact Lipopolysaccharide-Bound Bacterial Surface Layer.
• Resolution: 3.7 Å
• Binding residue (original residue number in PDB): Y95 N107 N179
• Binding residue (residue number reindexed from 1): Y94 N106 N178
• Annotation score: 1

External links

• PDB: RCSB:6t72, PDBe:6t72, PDBj:6t72
• PDBsum: 6t72
• PubMed: 31883796
• UniProt: P35828|SLAP_CAUVC S-layer protein (Gene Name=rsaA)