Structure of PDB 6tfn Chain D Binding Site BS01

Receptor Information
>6tfn Chain D (length=361) Species: 1437824 (Castellaniella defragrans 65Phen) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPGRLATTEDYFAQQAKQAVTPDVMAQLAYMNYIDFISPFYSRGCSFEAW
ELKHTPQRVIKYSIAFYAYGLASVALIDPKLRALAGHDLDIAVSKMKCKR
VWGDWEEDGFGTDPIEKENIMYKGHLNLMYGLYQLVTGSRRYEAEHAHLT
RIIHDEIAANPFAGIVCEPDNYFVQCNSVAYLSLWVYDRLHGTDYRAATR
AWLDFIQKDLIDPERGAFYLSYHPESGAVKPWISAYTTAWTLAMVHGMDP
AFSERYYPRFKQTFVEVYDEGRKARVRETAGTDDADGGVGLASAFTLLLA
REMGDQQLFDQLLNHLEPPAKPSIVSASLRYEHPGSLLFDELLFLAKVHA
GFGALLRMPPP
Ligand information
Ligand IDN6Q
InChIInChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,9H,1,4,6-8H2,2-3H3
InChIKeyCIGQIEANONTNMS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(C)CCCC(=C)C=C
FormulaC10 H18
Name7-methyl-3-methylidene-oct-1-ene
ChEMBL
DrugBank
ZINC
PDB chain6tfn Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tfn Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
Resolution2.18 Å
Binding residue
(original residue number in PDB)		Y66 M125 C171 F177 C180 Y240 W244
Binding residue
(residue number reindexed from 1)		Y62 M121 C167 F173 C176 Y236 W240
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:6tfn, PDBe:6tfn, PDBj:6tfn
PDBsum6tfn
PubMed
UniProtE1XUJ2|LDI_CASD6 Linalool dehydratase/isomerase (Gene Name=ldi)

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