Structure of PDB 8yq9 Chain A Binding Site BS04

Receptor Information

>8yq9 Chain A (length=523) Species: 5833 (Plasmodium falciparum)

EQVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKYF
RAVTTYVNESKYEKLKYKRCKYLNKLQNVVVMGRTNWESIPKKFKPLSNR
INVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQE
FLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLD
FIIYKKTDEEEDDFVYFNFNKKNSIHPNDFQIYNSLKYKYHPEYQYLNII
YDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEE
LLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGF
QWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDL
DQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMI
AQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKN
IEDFTISDFTIQNYVHHEKISMD

Ligand information

• Ligand ID: UMP
• InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
• InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
• SMILES:
  ACDLabs 12.01: O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
  CACTVS 3.370: O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.7.6: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
  CACTVS 3.370: O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.7.6: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
• Formula: C9 H13 N2 O8 P
• Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
  DUMP
• ChEMBL: CHEMBL211312
• DrugBank: DB03800
• ZINC: ZINC000004228260
• PDB chain: 8yq9 Chain B Residue 704

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8yq9 Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): R470 R471
• Binding residue (residue number reindexed from 1): R388 R389
• Annotation score: 3

External links

• PDB: RCSB:8yq9, PDBe:8yq9, PDBj:8yq9
• PDBsum: 8yq9
• PubMed: 39026651
• UniProt: D9N170