Structure of PDB 8jfb Chain B Binding Site BS03

Receptor Information
>8jfb Chain B (length=525) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQVCDVFDIYAICACCKVESKNEVFNNYTFRGLGNKGVLPWKCISLDMKY
FRAVTTYVNESKYEKLKYKRCKYLNKETVKLQNVVVMGRTNWESIPKKFK
PLSNRINVILSRTLKKEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQ
EFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTL
DFIIYKKTNEEEDDFVYFNFNKNKNSIHPNDFQIYNSLKYKYHPEYQYLN
IIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGII
EELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIY
GFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVK
DLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTH
MIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDI
KNIEDFTISDFTIQNYVHHEKISMD
Ligand information
Ligand IDU86
InChIInChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKeySVZPEOABUWMNSO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc(c3)C(=O)O
FormulaC20 H20 N4 O2
Name3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8jfb Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jfb Discovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 D54 M55 F58 I112 F116 L119 R122
Binding residue
(residue number reindexed from 1)		I12 C13 A14 D47 M48 F51 I95 F99 L102 R105
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jfb, PDBe:8jfb, PDBj:8jfb
PDBsum8jfb
PubMed37731689
UniProtD9N170

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