Structure of PDB 8jfb Chain A Binding Site BS01

Receptor Information
>8jfb Chain A (length=530) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEQVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKY
FRAVTTYVNESKYEKLKYKRCKYLNKEKKLQNVVVMGRTNWESIPKKFKP
LSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSV
VYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNN
TTLDFIIYKKTNDDEEEDDFVYFNFNKEKNSIHPNDFQIYNSLKYKYHPE
YQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLF
LRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVND
LGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLC
AWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASY
SIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLK
LNPDIKNIEDFTISDFTIQNYVHHEKISMD
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 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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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 R59 I112 L119 R122
Binding residue
(residue number reindexed from 1)		I13 C14 A15 D47 M48 F51 R52 I94 L101 R104
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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