Structure of PDB 3jsu Chain A Binding Site BS01

Receptor Information
>3jsu Chain A (length=545) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
ISLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETKKLQNVVVMGRTNWE
SIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYK
CFILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISV
SDVYTSNNTTLDFIIYKKTNNDDEEEDDFVYFNFNKEKEEKNKNSIHPND
FQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFD
LSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTRE
FLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIIN
LIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRS
CDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLK
IQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDM
Ligand information
Ligand IDKA5
InChIInChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
InChIKeyZQYDKYDSKVGDJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N)OC
CACTVS 3.352COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
FormulaC17 H18 Cl N5 O2
Name5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine
ChEMBLCHEMBL138060
DrugBank
ZINCZINC000003814851
PDB chain3jsu Chain A Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jsu Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 D54 M55 F58 F116 L119 L164
Binding residue
(residue number reindexed from 1)		I14 C15 A16 D54 M55 F58 F106 L109 L154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54 E382 W404 Y430 C490 R510 D513
Catalytic site (residue number reindexed from 1) L46 D54 E321 W343 Y369 C429 R449 D452
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004146 dihydrofolate reductase activity
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
GO:0046654 tetrahydrofolate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3jsu, PDBe:3jsu, PDBj:3jsu
PDBsum3jsu
PubMed20350951
UniProtD9N170

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