Structure of PDB 5hss Chain E Binding Site BS01

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 ID650
InChIInChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+
InChIKeyMZPDTOMKQCMETI-BJMVGYQFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=[C@H]CCC(=[C@H]C)C)(C)C
CACTVS 3.385
OpenEye OEToolkits 2.0.4		CC=C(C)CCC=C(C)C
CACTVS 3.385C/C=C(C)/CCC=C(C)C
OpenEye OEToolkits 2.0.4C/C=C(\C)/CCC=C(C)C
FormulaC10 H18
NameBeta-Myrcene
ChEMBL
DrugBank
ZINCZINC000001569111
PDB chain5hss Chain B 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)		F39 Y44
Binding residue
(residue number reindexed from 1)		F39 Y44
Annotation score2
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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Biological Process
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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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