Structure of PDB 2inv Chain B Binding Site BS01

Receptor Information

>2inv Chain B (length=399) Species: 159251 (Bacillus sp. snu-7)

PNTYDVTTWRIKAHPEVTAQSDIGAVINDIIADIKQRQTSPDARPGAAII
IPPGDYDLHTQVVVDVSYLTIAGFGHGFFSRSILDNSNPTGWQNLQPGAS
HIRVLTSPSAPQAFLVKRAGDPRLSGIVFRDFCLDGVGFTPGKNSYHNGK
TGIEVASDNDSFHITGMGFVYLEHALIVRGADALRVNDNMIAECGNCVEL
TGAGQATIVSGNHMGAGPDGVTLLAENHEGLLVTGNNLFPRGRSLIEFTG
CNRCSVTSNRLQGFYPGMLRLLNGCKENLITANHIRRTNEGYPPFIGRGN
GLDDLYGVVHIAGDNNLISDNLFAYNVPPANIAPAGAQPTQILIAGGDAN
VVALNHVVSDVASQHVVLDASTTHSKVLDSGTASQITSYSSDTAIRPTP

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 2inv Chain E Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2inv Structural and functional insights into intramolecular fructosyl transfer by inulin fructotransferase
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S133 E244 P291 F315
• Binding residue (residue number reindexed from 1): S82 E193 P240 F264
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 4.2.2.18: inulin fructotransferase (DFA-III-forming).

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

External links

• PDB: RCSB:2inv, PDBe:2inv, PDBj:2inv
• PDBsum: 2inv
• PubMed: 17192265
• UniProt: Q3SAG3