Structure of PDB 4mwz Chain B Binding Site BS01

Receptor Information
>4mwz Chain B (length=265) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMISEPVDIKYLENNQYSDEGIKAYEFIFGEDYISSGGIIATTKILSDIQ
LDANSKVLDIGSGLGGGCKYINEKYGAHVHGVDICEKMVTIAKLRNQDKA
KIEFEAKDILKKDFPESTFDMIYSRDSILHLSYADKKMLFEKCYKWLKPN
GILLITDYCADKIENWDEEFKAYIKKRKYTLMPIQEYGDLIKSCKFQNVE
AKDISDYWLELLQLELSKLEEKKEEFLKVYSIKEYNSLKDGWTRKIKDTK
RDLQKWGYFKAQKMI
Ligand information
Ligand IDSAM
InChIInChI=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
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[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 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[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
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain4mwz Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4mwz Phosphoethanolamine N-methyl transferase is a Malarial drug target
Resolution1.5 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)
Y17 I34 S35 G61 D83 I84 M88 D108 I109 R125 D126 S127 H130
Annotation score5
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

View graph for
Molecular Function

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Biological Process
External links
PDB RCSB:4mwz, PDBe:4mwz, PDBj:4mwz
PDBsum4mwz
PubMed
UniProtA5K867

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