Structure of PDB 2vi0 Chain A Binding Site BS03

Receptor Information

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

GLKIGAWVGTQPSESAIKSFQELQGRKLDIVHQFINWSTDFSWVRPYADA
VYNNGSILMITWEPWEYNTVDIKNGKADAYITRMAQDMKAYGKEIWLRPL
HEANGDWYPWAIGYSSRVNTNETYIAAFRHIVDIFRANGATNVKWVFNVN
CDNVGNGTSYLGHYPGDNYVDYTSIDGYNWGTTQSWGSQWQSFDQVFSRA
YQALASINKPIIIAEFASAEIGGNKARWITEAYNSIRTSYNKVIAAVWFH
ENKETDWRINSSPGALAAYREAIGA

Ligand information

• Ligand ID: MGL
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
• InChIKey: HOVAGTYPODGVJG-XUUWZHRGSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl beta-D-glucopyranoside;
  O1-METHYL-GLUCOSE;
  methyl beta-D-glucoside;
  methyl D-glucoside;
  methyl glucoside
• ChEMBL: CHEMBL132186
• DrugBank: DB01642
• ZINC: ZINC000004262103
• PDB chain: 2vi0 Chain C Residue 1

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): W14 F41 E70 Y115 F256 E258 K260
• Binding residue (residue number reindexed from 1): W7 F34 E63 Y108 F249 E251 K253
• 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)