Structure of PDB 8jfc Chain B Binding Site BS03

Receptor Information
>8jfc Chain B (length=531) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKYFR
AVTTYVNESKYEKLKYKRCKYLNKETVDLQNVVVMGRTNWESIPKKFKPL
SNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVV
YQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNT
TLDFIIYKKTNDDEEEDDFVYFNFNKENKNSIHPNDFQIYNSLKYKYHPE
YQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLF
LRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVND
LGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLC
AWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASY
SIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLK
LNPDIKNIEDFTISDFTIQNYVHHEKISMDM
Ligand information
Ligand IDU8I
InChIInChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKeyHYEFEHCIXMVHSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O
FormulaC20 H20 N4 O2
Name4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8jfc Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8jfc Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I14 C15 D54 M55 F58 P113 F116 L164
Binding residue
(residue number reindexed from 1)		I11 C12 D45 M46 F49 P94 F97 L145
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jfc, PDBe:8jfc, PDBj:8jfc
PDBsum8jfc
PubMed37731689
UniProtD9N170

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