Structure of PDB 6cwi Chain B Binding Site BS01

Receptor Information

>6cwi Chain B (length=164) Species: 44250 (Paenibacillus alvei)

KTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIH
GQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEEA
SKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRA
QLVEAAFAADEMSK

Ligand information

• Ligand ID: 6LA
• InChI: InChI=1S/C12H19NO8/c1-5(14)13-7-8(15)9-6(20-10(7)18-3)4-19-12(2,21-9)11(16)17/h6-10,15H,4H2,1-3H3,(H,13,14)(H,16,17)/t6-,7+,8-,9-,10-,12+/m1/s1
• InChIKey: KCXDWSUMIHDAQQ-KFRVFMFJSA-N
• SMILES:
  CACTVS 3.385: CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H](O)[C@@H]1NC(C)=O)C(O)=O
  OpenEye OEToolkits 2.0.4: CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O
  CACTVS 3.385: CO[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1NC(C)=O)C(O)=O
  ACDLabs 12.01: CC(=O)NC2C(O)C1OC(C(O)=O)(C)OCC1OC2OC
  OpenEye OEToolkits 2.0.4: CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC)O
• Formula: C12 H19 N O8
• Name: methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
• PDB chain: 6cwi Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6cwi Structural basis of cell wall anchoring by SLH domains in Paenibacillus alvei.
• Resolution: 2.16 Å
• Binding residue (original residue number in PDB): R61 M107 Q108 G109 K110 E127 K130 W151
• Binding residue (residue number reindexed from 1): R33 M79 Q80 G81 K82 E99 K102 W123
• Annotation score: 1
• Binding affinity: MOAD: Kd=29nM

External links

• PDB: RCSB:6cwi, PDBe:6cwi, PDBj:6cwi
• PDBsum: 6cwi
• PubMed: 30087354
• UniProt: C1JZ07