Structure of PDB 3vsz Chain A Binding Site BS01

Receptor Information

>3vsz Chain A (length=461) Species: 203119 (Acetivibrio thermocellus ATCC 27405)

EGVIVNGTQFKDTSGNVIHAHGGGMLKHGDYYYWYGEYRDDSNLFLGVSC
YRSKDLVNWEYRGEVLSRNSAPELNHCNIERPKVMYNASTGEFVMWMHWE
NGINYGQARAAVAYSKTPDGKFTYIRSFRPMQDTGVMDHGLPGYMSRDCN
VFVDTDGKGYFISAANENMDLHLYELTPDYKNIASLKAKLFVGQQREAPC
LIKRNGYYYLITSGCTGWNPNQAKYAYSKDLASGWSQLYNLGNSTTYRSQ
PTFIIPVQGSSGTSYLYMGDRWAGAWGGKVNDSQYVWLPLNFISDTTLEL
PYYDSVKIDASSGIISEYIPDTTRYKLVNKNSGKVLDVLDGSVDNAAQIV
QWTDNGSLSQQWYLVDVGGGYKKIVNVKSGRALDVKDESKEDGGVLIQYT
SNGGYNQHWKFTDIGDGYYKISSRHCGKLIDVRKWSTEDGGIIQQWSDAG
GTNQHWKLVLV

Ligand information

• Ligand ID: GAL
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 3vsz Chain G Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vsz Crystal structure of 1,3Gal43A, an exo-beta-1,3-galactanase from Clostridium thermocellum
• Resolution: 2.893 Å
• Binding residue (original residue number in PDB): D419 Y431
• Binding residue (residue number reindexed from 1): D387 Y399
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): T45
• Catalytic site (residue number reindexed from 1): T13

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:3vsz, PDBe:3vsz, PDBj:3vsz
• PDBsum: 3vsz
• PubMed: 22960181
• UniProt: A3DD67