Structure of PDB 1eli Chain A Binding Site BS02

Receptor Information
>1eli 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 IDPYC
InChIInChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1
InChIKeyWRHZVMBBRYBTKZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341[O-]C(=O)c1[nH]ccc1
ACDLabs 10.04[O-]C(=O)c1cccn1
OpenEye OEToolkits 1.5.0c1cc([nH]c1)C(=O)[O-]
FormulaC5 H4 N O2
NamePYRROLE-2-CARBOXYLATE
ChEMBL
DrugBank
ZINC
PDB chain1eli Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eli Monomeric sarcosine oxidase: 1. Flavin reactivity and active site binding determinants.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R52 M245 Y254 H269 G344 H345 K348
Binding residue
(residue number reindexed from 1)		R52 M245 Y254 H269 G344 H345 K348
Annotation score1
Binding affinityMOAD: Kd=1.37mM
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:1eli, PDBe:1eli, PDBj:1eli
PDBsum1eli
PubMed10913292
UniProtP40859|MSOX_BACB0 Monomeric sarcosine oxidase (Gene Name=soxA)

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