Structure of PDB 2j8r Chain B Binding Site BS01

Receptor Information

>2j8r Chain B (length=170) Species: 287 (Pseudomonas aeruginosa)

ASIRDAGVADLPGILAIYNDAVGNTTAIWNETPVDLANRQAWFDARARQG
YPILVASDAAGEVLGYASYGDWRPFEGFRGTVEHSVYVRDDQRGKGLGVQ
LLQALIERARAQGLHVMVAAIESGNAASIGLHRRLGFEISGQMPQVGQKF
GRWLDLTFMQLNLDPTRSAP

Ligand information

• Ligand ID: MSL
• InChI: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1
• InChIKey: SXTAYKAGBXMACB-AUIPBDMJSA-N
• SMILES:
  CACTVS 3.341: C[S](=N)(=O)CC[CH](N)C(O)=O
  ACDLabs 10.04: O=S(=N)(C)CCC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: CS(=N)(=O)CCC(C(=O)O)N
  OpenEye OEToolkits 1.5.0: C[S@](=N)(=O)CC[C@@H](C(=O)O)N
  CACTVS 3.341: C[S](=N)(=O)CC[C@H](N)C(O)=O
• Formula: C5 H12 N2 O3 S
• Name: (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID;
  METHIONINE SULFOXIMINE
• ChEMBL: CHEMBL3397516
• ZINC: ZINC000012366795
• PDB chain: 2j8r Chain A Residue 1176

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2j8r L-Methionine Sulfoximine, But not Phosphinothricin, is a Substrate for an Acetyltransferase (Gene Pa4866) from Pseudomonas Aeruginosa: Structural and Functional Studies.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): F77 F80
• Binding residue (residue number reindexed from 1): F75 F78
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.3.1.-

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

External links

• PDB: RCSB:2j8r, PDBe:2j8r, PDBj:2j8r
• PDBsum: 2j8r
• PubMed: 17253769
• UniProt: Q9HUU7|MDDA_PSEAE L-methionine sulfoximine/L-methionine sulfone acetyltransferase (Gene Name=pitA)