Structure of PDB 8hle Chain B Binding Site BS02

Receptor Information
>8hle Chain B (length=380) Species: 1217651 (Acinetobacter bereziniae NIPH 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQFQCQDDVKPTSYTTEEQKLVDQFWNESLIYLDQYLKALETPTGQCKDS
AQATIQTYNSETGKMQTQCIMKYRDVELVAKHLKAVLAEPDKAKACFDPQ
KNYKAFPLYTPSAHVQNLSATSKWINRPLLTDYYKKIGGEIGAAGLELNE
NFLEITSRTDTTLHWTKDVSIKGLPTLWSSVGWIPFYAENPNAGSDRFRG
GYLYAEVMGPWGNLRIKEIDGEKVGAEIGMTAQLFNTSAPYHYHHPQEIY
MTLTKPQCIDQNKHMVMHWDNNQFKQKRSDNGWTVNIDGSKGKWKKWFSN
QDPEQNWLTYFERNAIHAFHTLEGCNQTIKNSGLVTVWARTTAQDNNQTT
QLCRPMTGAKDIKTMKPEDKAICDLDDWKP
Ligand information
Ligand IDLNI
InChIInChI=1S/C5H10O3S/c1-9(2,8)4-3-5(6)7/h3-4H2,1-2H3/p+1
InChIKeyLEKODCUQHSSNES-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[S+](=O)(C)CCC(=O)O
CACTVS 3.385C[S+](C)(=O)CCC(O)=O
FormulaC5 H11 O3 S
Name3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid;
Dimethylsulfoxonium propionate
ChEMBL
DrugBank
ZINC
PDB chain8hle Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hle Structure of DddY-DMSOP complex at 1.91 Angstroms resolution.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		F207 Y223 Y225 H265 E269 Y271 W359 R361
Binding residue
(residue number reindexed from 1)		F186 Y202 Y204 H244 E248 Y250 W338 R340
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0047869 dimethylpropiothetin dethiomethylase activity

View graph for
Molecular Function
External links
PDB RCSB:8hle, PDBe:8hle, PDBj:8hle
PDBsum8hle
PubMed38030907
UniProtN8X9V6

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