Structure of PDB 4hkw Chain A Binding Site BS01

Receptor Information

>4hkw Chain A (length=190) Species: 51453 (Trichoderma reesei)

QTIQPGTGYNNGYFYSYWNDGHGGVTYTNGPGGQFSVNWSNSGNFVGGKG
WQPGTKNKVINFSGSYNPNGNSYLSVYGWSRNPLIEYYIVENFGTYNPST
GATKLGEVTSDGSVYDIYRTQRVNQPSIIGTATFYQYWSVRRNHRSSGSV
NTANHFNAWAQQGLTLGTMDYQIVAVEGYFSSGSASITVS

Ligand information

• Ligand ID: XYS
• 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-LECHCGJUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: O[CH]1CO[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
  CACTVS 3.341: O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O
  ACDLabs 10.04: OC1C(O)COC(O)C1O
• Formula: C5 H10 O5
• Name: alpha-D-xylopyranose;
  alpha-D-xylose;
  D-xylose;
  xylose;
  XYLOPYRANOSE
• DrugBank: DB03389
• ZINC: ZINC000001529214
• PDB chain: 4hkw Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hkw X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): N71 Y96
• Binding residue (residue number reindexed from 1): N71 Y96
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): N44 Y77 E86 Y88 E177
• Catalytic site (residue number reindexed from 1): N44 Y77 E86 Y88 E177
• Enzyme Commision number: 3.2.1.8: endo-1,4-beta-xylanase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0031176 endo-1,4-beta-xylanase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0045493 xylan catabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4hkw, PDBe:4hkw, PDBj:4hkw
• PDBsum: 4hkw
• PubMed: 24419374
• UniProt: P36217|XYN2_HYPJR Endo-1,4-beta-xylanase 2 (Gene Name=xyn2)