Structure of PDB 4mwz Chain A Binding Site BS01

Receptor Information

>4mwz Chain A (length=255) Species: 126793 (Plasmodium vivax Sal-1)

KYLENNQYSDEGIKAYEFIFGEDYISSGGIIATTKILSDIQLDANSKVLD
IGSGLGGGCKYINEKYGAHVHGVDICEKMVTIAKLRNQDKAKIEFEAKDI
LKKDFPESTFDMIYSRDSILHLSYADKKMLFEKCYKWLKPNGILLITDYC
ADKIENWDEEFKAYIKKRKYTLMPIQEYGDLIKSCKFQNVEAKDISDYWL
ELLQLELSKLEEKKEEFLKVYSIKEYNSLKDGWTRKIKDTKRDLQKWGYF
KAQKM

Ligand information

• Ligand ID: SAM
• InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  ACDLabs 10.04: [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 4mwz Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mwz Phosphoethanolamine N-methyl transferase is a Malarial drug target
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Y16 I33 S34 G60 D82 I83 M87 D107 I108 R124 D125 S126 H129
• Binding residue (residue number reindexed from 1): Y8 I25 S26 G52 D74 I75 M79 D99 I100 R116 D117 S118 H121
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.103: phosphoethanolamine N-methyltransferase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity

Biological Process

• GO:0009058 biosynthetic process

External links

• PDB: RCSB:4mwz, PDBe:4mwz, PDBj:4mwz
• PDBsum: 4mwz
• UniProt: A5K867