Structure of PDB 8yq8 Chain A Binding Site BS01

Receptor Information

>8yq8 Chain A (length=524) Species: 478864 (Plasmodium falciparum VS/1)

EQVCDVFDIYAICACCKVESEVFNNYTFRGLGNKGVLPWKCISLDMKYFR
AVTTYVNESKYEKLKYKRCKYLNKLQNVVVMGRTNWESIPKKFKPLSNRI
NVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEF
LEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDF
IIYKKTDDEEEDDFVYFNFNKKNSIHPNDFQIYNSLKYKYHPEYQYLNII
YDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEE
LLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGF
QWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDL
DQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMI
AQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKN
IEDFTISDFTIQNYVHHEKISMDM

Ligand information

• Ligand ID: A1LZS
• InChI: InChI=1S/C23H26N4O4/c1-2-19-20(21(24)27-23(25)26-19)31-14-4-3-13-30-18-11-9-16(10-12-18)15-5-7-17(8-6-15)22(28)29/h5-12H,2-4,13-14H2,1H3,(H,28,29)(H4,24,25,26,27)
• InChIKey: BZWMZSPIVLREMK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCc1nc(N)nc(N)c1OCCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O
  OpenEye OEToolkits 2.0.7: CCc1c(c(nc(n1)N)N)OCCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O
• Formula: C23 H26 N4 O4
• Name: 4-[4-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]benzoic acid
• PDB chain: 8yq8 Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8yq8 Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): I14 C15 D54 M55 F58 N108 I112 P113 F116 L164
• Binding residue (residue number reindexed from 1): I12 C13 D45 M46 F49 N85 I89 P90 F93 L141
• Annotation score: 1

External links

• PDB: RCSB:8yq8, PDBe:8yq8, PDBj:8yq8
• PDBsum: 8yq8
• PubMed: 39026651
• UniProt: D9N170