Structure of PDB 6tfn Chain F Binding Site BS01

Receptor Information

>6tfn Chain F (length=361) Species: 1437824 (Castellaniella defragrans 65Phen)

PPGRLATTEDYFAQQAKQAVTPDVMAQLAYMNYIDFISPFYSRGCSFEAW
ELKHTPQRVIKYSIAFYAYGLASVALIDPKLRALAGHDLDIAVSKMKCKR
VWGDWEEDGFGTDPIEKENIMYKGHLNLMYGLYQLVTGSRRYEAEHAHLT
RIIHDEIAANPFAGIVCEPDNYFVQCNSVAYLSLWVYDRLHGTDYRAATR
AWLDFIQKDLIDPERGAFYLSYHPESGAVKPWISAYTTAWTLAMVHGMDP
AFSERYYPRFKQTFVEVYDEGRKARVRETAGTDDADGGVGLASAFTLLLA
REMGDQQLFDQLLNHLEPPAKPSIVSASLRYEHPGSLLFDELLFLAKVHA
GFGALLRMPPP

Ligand information

• Ligand ID: N6Q
• InChI: InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,9H,1,4,6-8H2,2-3H3
• InChIKey: CIGQIEANONTNMS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 2.0.7: CC(C)CCCC(=C)C=C
• Formula: C10 H18
• Name: 7-methyl-3-methylidene-oct-1-ene
• PDB chain: 6tfn Chain F Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tfn Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): Y66 M125 C171 F177 C180 Y240
• Binding residue (residue number reindexed from 1): Y62 M121 C167 F173 C176 Y236
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 4.2.1.127: linalool dehydratase.
  5.4.4.4: geraniol isomerase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0016836 hydro-lyase activity
• GO:0016853 isomerase activity
• GO:0050486 intramolecular hydroxytransferase activity

Biological Process

• GO:0016098 monoterpenoid metabolic process
• GO:0043694 monoterpene catabolic process

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:6tfn, PDBe:6tfn, PDBj:6tfn
• PDBsum: 6tfn
• UniProt: E1XUJ2|LDI_CASD6 Linalool dehydratase/isomerase (Gene Name=ldi)