Structure of PDB 4u5i Chain B Binding Site BS01

Receptor Information

>4u5i Chain B (length=296) Species: 203119 (Acetivibrio thermocellus ATCC 27405)

KAVDPFEMVRKMGMGTNLGNTLEAPYEGSWSKSAMEYYFDDFKAAGYKNV
RIPVRWDNHTMRTYPYTIDKAFLDRVEQVVDWSLSRGFVTIINSHHDDWI
KEDYNGNIERFEKIWEQIAERFKNKSENLLFEIMNEPFGNITDEQIDDMN
SRILKIIRKTNPTRIVIIGGGYWNSYNTLVNIKIPDDPYLIGTFHYYDPY
EFTHTWGTQEDMDTVVRVFDFVKSWSDRNNIPVYFGAFAVMAYADRTSRV
KWYDFISDAALERGFACSVWDNGVFDMAIYNRDTRTFDTEILNALF

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: 4u5i Chain D Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4u5i Biochemical Characterization and Structural Analysis of a Bifunctional Cellulase/Xylanase from Clostridium thermocellum
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H168 H169 N208 E209 V317 W347
• Binding residue (residue number reindexed from 1): H95 H96 N135 E136 V240 W270
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

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:4u5i, PDBe:4u5i, PDBj:4u5i
• PDBsum: 4u5i
• PubMed: 25575592
• UniProt: P16218|GUNH_ACET2 Endoglucanase H (Gene Name=celH)