Structure of PDB 4la3 Chain A Binding Site BS02

Receptor Information
>4la3 Chain A (length=189) Species: 644107 (Ruegeria lacuscaerulensis ITI-1157) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLENVLEAARHLHQTLPALSEFGNWPTDLTATGLQPRAIPATPLVQALDQ
PGSPRTTGLVQAIRSAAHLAHWKRTYTEAEVGADFRNRYGYFELFGPTGH
FHSTQLRGYVAYWGAGLDYDWHSHQAEELALTLAGGAVFKVDGERAFVGA
EGTRLHASWQSHAMSTGDQPILTFVLWRGEGLNALPRMD
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 chain4la3 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4la3 Molecular insight into bacterial cleavage of oceanic dimethylsulfoniopropionate into dimethyl sulfide
Resolution2.701 Å
Binding residue
(original residue number in PDB)		Y92 Y110 Y120 H123
Binding residue
(residue number reindexed from 1)		Y91 Y109 Y119 H122
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:4la3, PDBe:4la3, PDBj:4la3
PDBsum4la3
PubMed24395783
UniProtD0CY60|DDDQ_RUELI Dimethylsulfonioproprionate lyase DddQ (Gene Name=dddQ)

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