Structure of PDB 5g1w Chain B Binding Site BS01

Receptor Information
>5g1w Chain B (length=364) Species: 1437824 (Castellaniella defragrans 65Phen) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELPPGRLATTEDYFAQQAKQAVTPDVMAQLAYMNYIDFISPFYSRGCSF
EAWELKHTPQRVIKYSIAFYAYGLASVALIDPKLRALAGHDLDIAVSKMK
CKRVWGDWEEDGFGTDPIEKENIMYKGHLNLMYGLYQLVTGSRRYEAEHA
HLTRIIHDEIAANPFAGIVCEPDNYFVQCNSVAYLSLWVYDRLHGTDYRA
ATRAWLDFIQKDLIDPERGAFYLSYHPESGAVKPWISAYTTAWTLAMVHG
MDPAFSERYYPRFKQTFVEVYDEGRKARVRETAGTDDADGGVGLASAFTL
LLAREMGDQQLFDQLLNHLEPPAKPSIVSASLRYEHPGSLLFDELLFLAK
VHAGFGALLRMPPP
Ligand information
Ligand IDDXX
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(C(=O)O)C
FormulaC4 H6 O4
NameMETHYLMALONIC ACID
ChEMBLCHEMBL1232416
DrugBankDB04183
ZINCZINC000000901289
PDB chain5g1w Chain B Residue 1369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g1w Structural and functional insights into asymmetric enzymatic dehydration of alkenols.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R155 Y191 H195 T197
Binding residue
(residue number reindexed from 1)		R154 Y190 H194 T196
Annotation score1
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:5g1w, PDBe:5g1w, PDBj:5g1w
PDBsum5g1w
PubMed28068311
UniProtE1XUJ2|LDI_CASD6 Linalool dehydratase/isomerase (Gene Name=ldi)

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