Structure of PDB 7ctz Chain A Binding Site BS03

Receptor Information
>7ctz Chain A (length=534) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEQVCDVFDIYAICACCKVENEVFNNYTFRGLGNKGVLPWKCNSLDMKYF
CAVTTYVNESKYEKLKYKRCKYLNKEKKLQNVVVMGRTSWESIPKKFKPL
SNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVV
YQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNT
TLDFIIYKKTDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKY
HPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTK
KLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHRE
VNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRI
LLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNI
ASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFP
TLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDM
Ligand information
Ligand IDGF6
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyFQEIBEOBXKJAMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)N)C(F)(F)F
CACTVS 3.385NC(=O)Nc1cccc(c1)C(F)(F)F
FormulaC8 H7 F3 N2 O
Name1-[3-(trifluoromethyl)phenyl]urea
ChEMBLCHEMBL1338939
DrugBank
ZINCZINC000001232422
PDB chain7ctz Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ctz Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 L46 D54 F58
Binding residue
(residue number reindexed from 1)		I13 C14 A15 L38 D46 F50
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:0003723 RNA 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:0005737 cytoplasm
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:7ctz, PDBe:7ctz, PDBj:7ctz
PDBsum7ctz
PubMed33530764
UniProtQ8I1R6

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