Structure of PDB 5hss Chain E Binding Site BS02

Receptor Information
>5hss Chain E (length=366) Species: 75697 (Castellaniella defragrans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELPPGRLATTEDYFAQQAKQAVTPDVMAQLAYMNYIDFISPFYSRGCSF
EAWELKHTPQRVIKYSIAFYAYGLASVALIDPKLRALAGHDLDIAVSKMK
CKRVWGDWEEDGFGTDPIEKENIMYKGHLNLMYGLYQLVTGSRRYEAEHA
HLTRIIHDEIAANPFAGIVCEPDNYFVQCNSVAYLSLWVYDRLHGTDYRA
ATRAWLDFIQKDLIDPERGAFYLSYHPESGAVKPWISAYTTAWTLAMVHG
MDPAFSERYYPRFKQTFVEVYDEGRKARVRETAGTDDADGGVGLASAFTL
LLAREMGDQQLFDQLLNHLEPPAKPSIVSASLRYEHPGSLLFDELLFLAK
VHAGFGALLRMPPPAA
Ligand information
Ligand ID64Z
InChIInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
InChIKeyGLZPCOQZEFWAFX-JXMROGBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(=CCC/C(=C/CO)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCO
ACDLabs 12.01C(=C/CC\C(=C\CO)C)(\C)C
OpenEye OEToolkits 2.0.4CC(=CCCC(=CCO)C)C
CACTVS 3.385CC(C)=CCC\C(C)=C\CO
FormulaC10 H18 O
NameGeraniol
ChEMBLCHEMBL25719
DrugBankDB14183
ZINCZINC000001529210
PDB chain5hss Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hss X-ray structure of linalool dehydratase/isomerase from Castellaniella defragrans reveals enzymatic alkene synthesis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y65 M124 C170 F176 C179
Binding residue
(residue number reindexed from 1)		Y65 M124 C170 F176 C179
Annotation score5
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:5hss, PDBe:5hss, PDBj:5hss
PDBsum5hss
PubMed27062179
UniProtE1XUJ2|LDI_CASD6 Linalool dehydratase/isomerase (Gene Name=ldi)

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