Structure of PDB 4fgz Chain B Binding Site BS02

Receptor Information
>4fgz Chain B (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
NDILTKEFPENNFDLIYSRDAILHLSLENKNKLFQKCYKWLKPTGTLLIT
DYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSD
YWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRW
GYFKATKN
Ligand information
Ligand IDCQA
InChIInChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyOVCDSSHSILBFBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
OpenEye OEToolkits 1.5.0CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
CACTVS 3.341CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
FormulaC20 H22 Cl N3 O
Name4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL;
AMODIAQUINE;
FLAVOQUINE
ChEMBLCHEMBL682
DrugBankDB00613
ZINCZINC000000608172
PDB chain4fgz Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fgz Crystal structure of phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with amodiaquine.
Resolution1.994 Å
Binding residue
(original residue number in PDB)		E171 E174 Y175 G243 R246 K247
Binding residue
(residue number reindexed from 1)		E163 E166 Y167 G235 R238 K239
Annotation score1
Binding affinityMOAD: ic50=1350uM
BindingDB: IC50=1350000nM
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
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Biological Process
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Cellular Component
External links
PDB RCSB:4fgz, PDBe:4fgz, PDBj:4fgz
PDBsum4fgz
PubMed22771008
UniProtQ8IDQ9|PMT_PLAF7 Phosphoethanolamine N-methyltransferase (Gene Name=PMT)

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