Structure of PDB 8wgm Chain B Binding Site BS04

Receptor Information

>8wgm Chain B (length=528) Species: 478864 (Plasmodium falciparum VS/1)

EQVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKYF
RAVTTYVNESKYEKLKYKRCKYLNKETVDNVKLQNVVVMGRTNWESIPKK
FKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILG
GSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYT
SNNTTLDFIIYKKTEEDDFVYFNFNKKNSIHPNDFQIYNSLKYKYHPEYQ
YLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLR
GIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLG
PIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAW
NVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSI
FTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLN
PDIKNIEDFTISDFTIQNYVHHEKISMD

Ligand information

• Ligand ID: WCQ
• InChI: InChI=1S/C20H24N4O4/c1-2-15-17(18(21)24-20(22)23-15)27-10-5-9-26-16-7-4-3-6-13(16)12-14-8-11-28-19(14)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H4,21,22,23,24)/b14-12+
• InChIKey: IYGGQEQHKUVGBG-WYMLVPIESA-N
• SMILES:
  CACTVS 3.385: CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O
  OpenEye OEToolkits 2.0.7: CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C=C3CCOC3=O
  CACTVS 3.385: CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3/CCOC3=O
  OpenEye OEToolkits 2.0.7: CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2/C=C/3\CCOC3=O
• Formula: C20 H24 N4 O4
• Name: (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one
• PDB chain: 8wgm Chain B Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wgm Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): I14 C15 L46 D54 M55 F58 P113 F116 L164
• Binding residue (residue number reindexed from 1): I12 C13 L38 D46 M47 F50 P98 F101 L149
• Annotation score: 1

External links

• PDB: RCSB:8wgm, PDBe:8wgm, PDBj:8wgm
• PDBsum: 8wgm
• PubMed: 39250850
• UniProt: A7UD81