Structure of PDB 2dd4 Chain E Binding Site BS02

Receptor Information

>2dd4 Chain E (length=151) Species: 931 (Thiobacillus thioparus)

SIREEVHRHLGTVALMQPALHQQTHAPAPTEITHTLFRAYTRVPHDVGGE
ADVPIEYHEKEEEIWELNTFATCECLAWRGVWTAEERRRKQNCDVGQTVY
LGMPYYGRWLLTAARILVDKQFVTLTELHNKIVEMRERVASGQGLGEYLP
P

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: 2dd4 Chain H Residue 3007

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2dd4 Structure of thiocyanate hydrolase: a new nitrile hydratase family protein with a novel five-coordinate cobalt(III) center.
• Resolution: 2.06 Å
• Binding residue (original residue number in PDB): D97 R118
• Binding residue (residue number reindexed from 1): D94 R115
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y108
• Catalytic site (residue number reindexed from 1): Y105
• Enzyme Commision number: 3.5.5.8: thiocyanate hydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0018760 thiocyanate hydrolase activity

Biological Process

• GO:0046265 thiocyanate catabolic process

External links

• PDB: RCSB:2dd4, PDBe:2dd4, PDBj:2dd4
• PDBsum: 2dd4
• PubMed: 17222425
• UniProt: O66186|SCNB_THITI Thiocyanate hydrolase subunit beta (Gene Name=scnB)