Structure of PDB 4mwz Chain B Binding Site BS02

Receptor Information
>4mwz Chain B (length=265) Species: 126793 (Plasmodium vivax Sal-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMISEPVDIKYLENNQYSDEGIKAYEFIFGEDYISSGGIIATTKILSDIQ
LDANSKVLDIGSGLGGGCKYINEKYGAHVHGVDICEKMVTIAKLRNQDKA
KIEFEAKDILKKDFPESTFDMIYSRDSILHLSYADKKMLFEKCYKWLKPN
GILLITDYCADKIENWDEEFKAYIKKRKYTLMPIQEYGDLIKSCKFQNVE
AKDISDYWLELLQLELSKLEEKKEEFLKVYSIKEYNSLKDGWTRKIKDTK
RDLQKWGYFKAQKMI
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 chain4mwz Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mwz Phosphoethanolamine N-methyl transferase is a Malarial drug target
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F28 G29 G36 I39 E209 L210 L213 E214 K217
Binding residue
(residue number reindexed from 1)		F29 G30 G37 I40 E210 L211 L214 E215 K218
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4mwz, PDBe:4mwz, PDBj:4mwz
PDBsum4mwz
PubMed
UniProtA5K867

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