Structure of PDB 5jsp Chain A Binding Site BS02

Receptor Information
>5jsp Chain A (length=191) Species: 644107 (Ruegeria lacuscaerulensis ITI-1157) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMTLENVLEAARHLHQTLPALSEFGNWPTDLTATGLQPRAIPATPLVQAL
DQPGSPRTTGLVQAIRSAAHLAHWKRTYTEAEVGADFRNRYGYFELFGPT
GHFHSTQLRGYVAYWGAGLDYDWHSHQAEELYLTLAGGAVFKVDGERAFV
GAEGTRLHASWQSHAMSTGDQPILTFVLWRGEGLNALPRMD
Ligand information
Ligand IDDQY
InChIInChI=1S/C5H12O2S/c1-8(2)4-3-5(6)7/h8H,3-4H2,1-2H3,(H,6,7)
InChIKeyBBSYGEAKHYDEGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CS(C)CCC(=O)O
ACDLabs 12.01O=C(O)CCS(C)C
CACTVS 3.370C[SH](C)CCC(O)=O
FormulaC5 H12 O2 S
Name3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5jsp Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jsp New Mechanistic Insight from Substrate- and Product-Bound Structures of the Metal-Dependent Dimethylsulfoniopropionate Lyase DddQ.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y92 Y110 Y120 H123 H125 E129 Y131
Binding residue
(residue number reindexed from 1)		Y93 Y111 Y121 H124 H126 E130 Y132
Annotation score2
Enzymatic activity
Enzyme Commision number 4.4.1.3: dimethylpropiothetin dethiomethylase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0047869 dimethylpropiothetin dethiomethylase activity

View graph for
Molecular Function
External links
PDB RCSB:5jsp, PDBe:5jsp, PDBj:5jsp
PDBsum5jsp
PubMed27755868
UniProtD0CY60|DDDQ_RUELI Dimethylsulfonioproprionate lyase DddQ (Gene Name=dddQ)

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