Structure of PDB 1el9 Chain A Binding Site BS02

Receptor Information
>1el9 Chain A (length=385) Species: 69000 (Bacillus sp. B-0618) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRI
IRHAYGEGREYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAF
VAETMEAAKEHSLTVDLLEGDEINKRWPGITVPENYNAIFEPNSGVLFSE
NCIRAYRELAEARGAKVLTHTRVEDFDISPDSVKIETANGSYTADKLIVS
MGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDIDFPGFMVEVPN
GIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLEE
YMPGANGELKRGAVCMYTKTLDEHFIIDLHPEHSNVVIAAGFSGHGFKFS
SGVGEVLSQLALTGKTEHDISIFSINRPALKESLQ
Ligand information
Ligand IDMTG
InChIInChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
InChIKeyHGTBAIVLETUVCG-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC(=O)[O-]
ACDLabs 10.04[O-]C(=O)CSC
CACTVS 3.341CSCC([O-])=O
FormulaC3 H5 O2 S
Name[METHYLTHIO]ACETATE
ChEMBL
DrugBankDB03517
ZINC
PDB chain1el9 Chain A Residue 801 [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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PDB1el9 Monomeric sarcosine oxidase: 1. Flavin reactivity and active site binding determinants.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I50 R52 M245 Y254 H269 G344 K348
Binding residue
(residue number reindexed from 1)		I50 R52 M245 Y254 H269 G344 K348
Annotation score2
Binding affinityMOAD: Kd=2.6mM
Enzymatic activity
Catalytic site (original residue number in PDB) H45 T48 R49 R52 S98 Y254 K265 H269 C315 H345 K348
Catalytic site (residue number reindexed from 1) H45 T48 R49 R52 S98 Y254 K265 H269 C315 H345 K348
Enzyme Commision number 1.5.3.1: sarcosine oxidasee (formaldehyde-forming).
Gene Ontology
Molecular Function
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:1el9, PDBe:1el9, PDBj:1el9
PDBsum1el9
PubMed10913292
UniProtP40859|MSOX_BACB0 Monomeric sarcosine oxidase (Gene Name=soxA)

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