Structure of PDB 3qss Chain B Binding Site BS04

Receptor Information
>3qss Chain B (length=383) 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
SGVGEVLSQLALTGKTEHDISIFSINRPALKES
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 chain3qss Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qss Probing oxygen activation sites in two flavoprotein oxidases using chloride as an oxygen surrogate.
Resolution1.85 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=4.9mM
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
View graph for
Cellular Component
External links
PDB RCSB:3qss, PDBe:3qss, PDBj:3qss
PDBsum3qss
PubMed21568312
UniProtP40859|MSOX_BACB0 Monomeric sarcosine oxidase (Gene Name=soxA)

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