Structure of PDB 3zse Chain A Binding Site BS01

Receptor Information

>3zse Chain A (length=187) Species: 2021 (Thermobifida fusca)

AVTSNQTGYHDGYFYSFWTDAPGTVSMELGPGGNYSTSWRNTGNFVAGKG
WATGGRRTVTYSASFNPSGNAYLTLYGWTRNPLVEYYIVESWGTYRPTGT
YMGTVTTDGGTYDIYKTTRYNAPSIEGTRTFDQYWSVRQSKRTSGTITAG
NHFDAWARHGMHLGTHDYMIMATEGYQSSGSSNVTLG

Ligand information

• Ligand ID: X2F
• InChI: InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5+/m1/s1
• InChIKey: YVMHSZGJGHRGOD-MBMOQRBOSA-N
• SMILES:
  CACTVS 3.341: O[CH]1CO[CH](O)[CH](F)[CH]1O
  OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O
  OpenEye OEToolkits 1.5.0: C1C(C(C(C(O1)O)F)O)O
  CACTVS 3.341: O[C@@H]1CO[C@H](O)[C@H](F)[C@H]1O
  ACDLabs 10.04: FC1C(O)C(O)COC1O
• Formula: C5 H9 F O4
• Name: 2-deoxy-2-fluoro-alpha-D-xylopyranose;
  2-DEOXY-2-FLUORO XYLOPYRANOSE;
  2-deoxy-2-fluoro-alpha-D-xylose;
  2-deoxy-2-fluoro-D-xylose;
  2-deoxy-2-fluoro-xylose
• PDB chain: 3zse Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zse Three-Dimensional Structure of a Thermophilic Family Gh11 Xylanase from Thermobifida Fusca.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): W60 V88 Y118 E127 Y129 P165 F173 G229
• Binding residue (residue number reindexed from 1): W18 V46 Y76 E85 Y87 P123 F131 G187
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N86 Y118 E127 Y129 E216
• Catalytic site (residue number reindexed from 1): N44 Y76 E85 Y87 E174
• Enzyme Commision number: 3.2.1.8: endo-1,4-beta-xylanase.

Gene Ontology

Molecular Function

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

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:3zse, PDBe:3zse, PDBj:3zse
• PDBsum: 3zse
• PubMed: 22297985
• UniProt: Q5RZ98