Structure of PDB 3ujb Chain A Binding Site BS02

Receptor Information
>3ujb Chain A (length=256) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVL
DIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEAND
ILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLITDY
CATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYW
NQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGY
FKATKN
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain3ujb Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ujb Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite Plasmodium falciparum: an antiparasitic drug target.
Resolution1.521 Å
Binding residue
(original residue number in PDB)		Y19 I36 S37 G63 D85 I86 I111 R127 H132
Binding residue
(residue number reindexed from 1)		Y9 I26 S27 G53 D75 I76 I101 R117 H122
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.10,Kd=7.9uM
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

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Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:3ujb, PDBe:3ujb, PDBj:3ujb
PDBsum3ujb
PubMed22117061
UniProtQ8IDQ9|PMT_PLAF7 Phosphoethanolamine N-methyltransferase (Gene Name=PMT)

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