Structure of PDB 2j1a Chain A Binding Site BS01

Receptor Information

>2j1a Chain A (length=141) Species: 195103 (Clostridium perfringens ATCC 13124)

NPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTL
ELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNA
AIKFIEFDSVDAKYVRLDVTDSVSDQGRGKFATAAEVNVHG

Ligand information

• Ligand ID: GAL
• 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-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 2j1a Chain A Residue 1768

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2j1a The Interaction of a Carbohydrate-Binding Module from a Clostridium Perfringens N-Acetyl-Beta-Hexosaminidase with its Carbohydrate Receptor
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): E641 H658 W661 R690 N695 F757
• Binding residue (residue number reindexed from 1): E17 H34 W37 R66 N71 F131
• Annotation score: 2
• Binding affinity: MOAD: Kd=980uM

Enzymatic activity

• Enzyme Commision number: 3.2.1.169: protein O-GlcNAcase.

External links

• PDB: RCSB:2j1a, PDBe:2j1a, PDBj:2j1a
• PDBsum: 2j1a
• PubMed: 16990278
• UniProt: Q0TR53|OGA_CLOP1 O-GlcNAcase NagJ (Gene Name=nagJ)