Structure of PDB 2vi0 Chain A Binding Site BS04

Receptor Information

>2vi0 Chain A (length=275) Species: 1515 (Acetivibrio thermocellus)

GLKIGAWVGTQPSESAIKSFQELQGRKLDIVHQFINWSTDFSWVRPYADA
VYNNGSILMITWEPWEYNTVDIKNGKADAYITRMAQDMKAYGKEIWLRPL
HEANGDWYPWAIGYSSRVNTNETYIAAFRHIVDIFRANGATNVKWVFNVN
CDNVGNGTSYLGHYPGDNYVDYTSIDGYNWGTTQSWGSQWQSFDQVFSRA
YQALASINKPIIIAEFASAEIGGNKARWITEAYNSIRTSYNKVIAAVWFH
ENKETDWRINSSPGALAAYREAIGA

Ligand information

• Ligand ID: SGC
• InChI: InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: KGSURTOFVLAWDC-QZABAPFNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
  CACTVS 3.341: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S
  ACDLabs 10.04: OC1C(S)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)S)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S
• Formula: C6 H12 O5 S
• Name: 4-thio-beta-D-glucopyranose;
  4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE;
  4-thio-beta-D-glucose;
  4-thio-D-glucose;
  4-thio-glucose
• DrugBank: DB03584
• PDB chain: 2vi0 Chain C Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vi0 Probing the beta-1,3:1,4 glucanase, CtLic26A, with a thio-oligosaccharide and enzyme variants.
• Resolution: 1.51 Å
• Binding residue (original residue number in PDB): Q18 F41 I42 N43 E70 W72
• Binding residue (residue number reindexed from 1): Q11 F34 I35 N36 E63 W65
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0016985 mannan endo-1,4-beta-mannosidase activity

Biological Process

• GO:0006080 substituted mannan metabolic process

External links

• PDB: RCSB:2vi0, PDBe:2vi0, PDBj:2vi0
• PDBsum: 2vi0
• PubMed: 18292875
• UniProt: P16218|GUNH_ACET2 Endoglucanase H (Gene Name=celH)