Structure of PDB 5hss Chain A Binding Site BS01

Receptor Information
>5hss Chain A (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 A 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)		M124 F176 C179
Binding residue
(residue number reindexed from 1)		M124 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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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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