Structure of PDB 2jeq Chain A Binding Site BS01

Receptor Information

>2jeq Chain A (length=359) Species: 1472 (Paenibacillus pabuli)

QIVSEMGAGWNLGNQLEAAVNGTPNETAWGNPTVTPELIKKVKAAGFKSI
RIPVSYLNNIGSAPNYTINAAWLNRIQQVVDYAYNEGLYVIINIHGDGYN
SVQGGWLLVNGGNQTAIKEKYKKVWQQIATKFSNYNDRLIFESMNEVFDG
NYGNPNSAYYTNLNAYNQIFVDTVRQTGGNNNARWLLVPGWNTNIDYTVG
NYGFTLPTDNYRSSAIPSSQKRIMISAHYYSPWDFAGEENGNITQWGATS
TNPAKKSTWGQEDYLESQFKSMYDKFVTQGYPVVIGEFGSIDKTSYDSSN
NVYRAAYAKAVTAKAKKYKMVPVYWDNGHNGQHGFALFNRSNNTVTQQNI
INAIMQGMQ

Ligand information

• Ligand ID: BGC
• 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-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 2jeq Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jeq Characterization and Three-Dimensional Structures of Two Distinct Bacterial Xyloglucanases from Families Gh5 and Gh12.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): H131 Y135 E182 Y266 E323 W361
• Binding residue (residue number reindexed from 1): H95 Y99 E146 Y230 E287 W325
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.151: xyloglucan-specific endo-beta-1,4-glucanase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0000272 polysaccharide catabolic process
• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:2jeq, PDBe:2jeq, PDBj:2jeq
• PDBsum: 2jeq
• PubMed: 17376777
• UniProt: H9KVH3