Structure of PDB 2xyl Chain A Binding Site BS02

Receptor Information

>2xyl Chain A (length=312) Species: 1708 (Cellulomonas fimi)

ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDA
TEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAF
ESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYI
ETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCV
GFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQ
AADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYA
KKPAYAAVMEAF

Ligand information

• Ligand ID: XYP
• InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
• InChIKey: SRBFZHDQGSBBOR-KKQCNMDGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: O[CH]1CO[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)COC(O)C1O
• Formula: C5 H10 O5
• Name: beta-D-xylopyranose;
  beta-D-xylose;
  D-xylose;
  xylose
• ZINC: ZINC000001529215
• PDB chain: 2xyl Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2xyl Exploring the cellulose/xylan specificity of the beta-1,4-glycanase cex from Cellulomonas fimi through crystallography and mutation.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E43 N44 K47 Q87 W273 W281
• Binding residue (residue number reindexed from 1): E43 N44 K47 Q87 W273 W281
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): E127 N169 H205 E233 D235
• Catalytic site (residue number reindexed from 1): E127 N169 H205 E233 D235
• Enzyme Commision number: 3.2.1.8: endo-1,4-beta-xylanase.
  3.2.1.91: cellulose 1,4-beta-cellobiosidase (non-reducing end).

Gene Ontology

Molecular Function

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

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:2xyl, PDBe:2xyl, PDBj:2xyl
• PDBsum: 2xyl
• PubMed: 9537990
• UniProt: P07986|GUX_CELFI Exoglucanase/xylanase (Gene Name=cex)