Structure of PDB 4mwz Chain B Binding Site BS01
Receptor Information
>4mwz Chain B (length=265) Species:
126793
(Plasmodium vivax Sal-1) [
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HMISEPVDIKYLENNQYSDEGIKAYEFIFGEDYISSGGIIATTKILSDIQ
LDANSKVLDIGSGLGGGCKYINEKYGAHVHGVDICEKMVTIAKLRNQDKA
KIEFEAKDILKKDFPESTFDMIYSRDSILHLSYADKKMLFEKCYKWLKPN
GILLITDYCADKIENWDEEFKAYIKKRKYTLMPIQEYGDLIKSCKFQNVE
AKDISDYWLELLQLELSKLEEKKEEFLKVYSIKEYNSLKDGWTRKIKDTK
RDLQKWGYFKAQKMI
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
Software
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
DrugBank
ZINC
PDB chain
4mwz Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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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)
Y17 I34 S35 G61 D83 I84 M88 D108 I109 R125 D126 S127 H130
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:4mwz
,
PDBe:4mwz
,
PDBj:4mwz
PDBsum
4mwz
PubMed
UniProt
A5K867
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