Structure of PDB 6a2l Chain A Binding Site BS01

Receptor Information
>6a2l Chain A (length=529) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKKNEVFNNYTFRGLGNKGVLPWKCISLD
MKYFRAVTTYVNESKYEKLKYKRCKYLNKETKKLQNVVVMGRTNWESIPK
KFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIL
GGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVY
TSNNTTLDFIIYKKTNNDDEEEDDFVYFNFNKENDFQIYNSLKYKYHPEY
QYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFL
RGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDL
GPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCA
WNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYS
IFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKL
NPDIKNIEDFTISDFTIQNYVHHEKISMD
Ligand information
Ligand ID9QO
InChIInChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
InChIKeyIMDBCJZTZFNOKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
ACDLabs 12.01c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC
FormulaC21 H28 N8 O2
Name5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
ChEMBLCHEMBL4442735
DrugBank
ZINCZINC000149833017
PDB chain6a2l Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a2l Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 L46 D54 M55 F58 P113 F116 L164
Binding residue
(residue number reindexed from 1)		I14 C15 A16 L42 D50 M51 F54 P99 F102 L150
Annotation score1
Binding affinityMOAD: Ki=2.32nM
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54 E382 W404 Y430 C490 R510 D513
Catalytic site (residue number reindexed from 1) L42 D50 E306 W328 Y354 C414 R434 D437
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:6a2l, PDBe:6a2l, PDBj:6a2l
PDBsum6a2l
PubMed30613332
UniProtD9N170

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