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- ChemComp-SME: METHIONINE SULFOXIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: SME
NameName: methionine sulfoxide

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Chemical information

Composition
Formula: C5H11NO3S / Number of atoms: 21 / Formula weight: 165.211 / Formal charge: 0
Others

1ba6

MET

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: M / Three letter code: SME / Model coordinates PDB-ID: 1BA6 / Parent comp.: MET
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C(N)CCS(=O)C
CACTVS 3.341C[S](=O)CC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CS(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341C[S@@](=O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[S@@](=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1

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InChIKey

InChI 1.03QEFRNWWLZKMPFJ-ZXPFJRLXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid

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PDB entries

Showing all 5 items

PDB-3ko6:
Crystal structure of yeast free methionine-R-sulfoxide reductase Ykg9 in complex with the substrate

PDB-3ksg:
structure of fRMsr of Staphylococcus aureus (complex with substrate)

PDB-3mmh:
X-ray structure of free methionine-R-sulfoxide reductase from neisseria meningitidis in complex with its substrate

PDB-3rfb:
Structure of fRMsr

PDB-4mn7:
Structural and biochemical analysis of type II free methionine-R-sulfoxide reductase from Thermoplasma acidophilum

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