Structure of PDB 4r6x Chain A Binding Site BS02

Receptor Information
>4r6x Chain A (length=258) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSK
VLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEA
NDILTKEFPENNFDLIYSRAAILHLSLENKNKLFQKCYKWLKPTGTLLIT
DYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSD
YWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRW
GYFKATKN
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 chain4r6x 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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PDB4r6x An Alternative Mechanism for the Methylation of Phosphoethanolamine Catalyzed by Plasmodium falciparum Phosphoethanolamine Methyltransferase.
Resolution2.5534 Å
Binding residue
(original residue number in PDB)		Y19 Y35 I36 S37 G63 S64 D85 I86 D110 I111 R127 A128 A129 H132
Binding residue
(residue number reindexed from 1)		Y11 Y27 I28 S29 G55 S56 D77 I78 D102 I103 R119 A120 A121 H124
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.27,Kd=5.4uM
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:4r6x, PDBe:4r6x, PDBj:4r6x
PDBsum4r6x
PubMed25288796
UniProtQ8IDQ9|PMT_PLAF7 Phosphoethanolamine N-methyltransferase (Gene Name=PMT)

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