Structure of PDB 3ujd Chain A Binding Site BS01

Receptor Information
>3ujd Chain A (length=257) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKTFLENNQFTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKV
LDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEAN
DILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLITD
YCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDY
WNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWG
YFKATKN
Ligand information
Ligand IDPC
InChIInChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyYHHSONZFOIEMCP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC[N+](C)(C)C
CACTVS 3.341C[N+](C)(C)CCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)O
FormulaC5 H15 N O4 P
NamePHOSPHOCHOLINE
ChEMBLCHEMBL1235161
DrugBankDB03945
ZINCZINC000001532692
PDB chain3ujd Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ujd Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y27 I36 D128 Y160 Y175 R179 Y181 K247
Binding residue
(residue number reindexed from 1)		Y18 I27 D119 Y151 Y166 R170 Y172 K238
Annotation score5
Binding affinityMOAD: Kd=20.2uM
PDBbind-CN: -logKd/Ki=4.69,Kd=20.2uM
Enzymatic activity
Enzyme Commision number 2.1.1.103: phosphoethanolamine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0000234 phosphoethanolamine N-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0008654 phospholipid biosynthetic process
GO:0009058 biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0000139 Golgi membrane
GO:0005737 cytoplasm
GO:0005794 Golgi apparatus
GO:0016020 membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ujd, PDBe:3ujd, PDBj:3ujd
PDBsum3ujd
PubMed22117061
UniProtQ8IDQ9|PMT_PLAF7 Phosphoethanolamine N-methyltransferase (Gene Name=PMT)

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