Structure of PDB 1xnk Chain B Binding Site BS01

Receptor Information

>1xnk Chain B (length=191) Species: 209285 (Thermochaetoides thermophila)

QTLTSSATGTHNGYYYSFWTDGQGNIRFNLESGGQYSVTWSGNGNWVGGK
GWNPGTDNRVINYTADYRPNGNSYLAVYGWTRNPLIEYYVVESFGTYDPS
TGATRMGSVTTDGGTYNIYRTQRVNAPSIEGTKTFYQYWSVRTSKRTGGT
VTMANHFNAWRQAGLQLGSHDYQIVATEGYYSSGSATVNVG

Ligand information

• Ligand ID: Z4U
• InChI: InChI=1S/C6H12O4S/c1-9-6-5(8)4(7)3(11)2-10-6/h3-8,11H,2H2,1H3/t3-,4+,5-,6+/m1/s1
• InChIKey: YRXSBQDFUVBYAI-MOJAZDJTSA-N
• SMILES:
  CACTVS 3.370: CO[C@H]1OC[C@@H](S)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.6: CO[C@@H]1[C@@H]([C@H]([C@@H](CO1)S)O)O
  ACDLabs 12.01: OC1C(O)C(S)COC1OC
  CACTVS 3.370: CO[CH]1OC[CH](S)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: COC1C(C(C(CO1)S)O)O
• Formula: C6 H12 O4 S
• Name: methyl 4-thio-alpha-D-xylopyranoside
• PDB chain: 1xnk Chain D Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xnk Determination of thioxylo-oligosaccharide binding to family 11 xylanases using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry and X-ray crystallography
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): W19 V47
• Binding residue (residue number reindexed from 1): W19 V47
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N45 Y78 E87 Y89 E178
• Catalytic site (residue number reindexed from 1): N45 Y78 E87 Y89 E178
• 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:1xnk, PDBe:1xnk, PDBj:1xnk
• PDBsum: 1xnk
• PubMed: 15853815
• UniProt: Q8J1V6