Structure of PDB 6bt4 Chain A Binding Site BS01

Receptor Information

>6bt4 Chain A (length=165) Species: 1392 (Bacillus anthracis)

PADHWGIDSINYLVEKGAVFEPGKELTRAEAATMMAQILNLPIDKDAKPS
FADSQGQWYTPFIAAVEKAGVIKGTGNGFEPNGKIDRVSMASLLVEAYKL
DTKVNGTPATKFKDLETLNWGKEKANILVELGISVGTGDQWEPKKTVTKA
EAAQFIAKTDKQFGT

Ligand information

• Ligand ID: KPM
• InChI: InChI=1S/C19H30N2O13/c1-6(23)20-10-12(25)14(8(4-22)31-16(10)27)33-17-11(21-7(2)24)13(26)15-9(32-17)5-30-19(3,34-15)18(28)29/h8-17,22,25-27H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,28,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,19+/m1/s1
• InChIKey: ZDEWQEOMIIQXJL-JRZDJGMASA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C3C(O2)COC(O3)(C)C(=O)O)O)NC(=O)C)O
  OpenEye OEToolkits 2.0.6: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(C)C(=O)O)O)NC(=O)C)O
  CACTVS 3.385: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O
  ACDLabs 12.01: CC(=O)NC1C(C(C(OC1O)CO)OC3OC2COC(C(O)=O)(C)OC2C(O)C3NC(C)=O)O
  CACTVS 3.385: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O)[CH]1O
• Formula: C19 H30 N2 O13
• Name: 2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose
• PDB chain: 6bt4 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bt4 Molecular Basis for the Attachment of S-Layer Proteins to the Cell Wall of Bacillus anthracis.
• Resolution: 2.306 Å
• Binding residue (original residue number in PDB): R72 I116 K117 G118 T119 F123 S133 S136 W164
• Binding residue (residue number reindexed from 1): R28 I72 K73 G74 T75 F79 S89 S92 W120
• Annotation score: 1

External links

• PDB: RCSB:6bt4, PDBe:6bt4, PDBj:6bt4
• PDBsum: 6bt4
• PubMed: 29522326
• UniProt: P49051|SLAP1_BACAN S-layer protein sap (Gene Name=sap)