Structure of PDB 8yq8 Chain B

Receptor sequence

>8yq8B (length=518) Species: 478864 (Plasmodium falciparum VS/1)

EQVCDVFDIYAICACCKVENEVFNNYTFRGLGNKGVLPWKCISLDMKYFR
AVTTYVNESKYEKLKYKRCKYLNKETVDKLQNVVVMGRTNWESIPKKFKP
LSNRINVILSRTLKKVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEFL
EKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFI
IYKKTEEEDDFVYFNFNKSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMM
NGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFI
RGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHF
GAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMAL
PPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCN
LQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFT
ISDFTIQNYVHHEKISMD

3D structure

• PDB: 8yq8 Novel flexible biphenyl Pf DHFR inhibitors with improved antimalarial activity.
• Chain: B
• Resolution: 2.1 Å

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	UMP	B	R470 R471	R383 R384
BS02	A1LZS	B	I14 C15 A16 L46 D54 M55 F58 F116 L164	I12 C13 A14 L37 D45 M46 F49 F98 L140
BS03	NDP	B	C15 A16 L40 G44 V45 G105 R106 T107 N108 L127 S128 R129 T130 N144 L164 G166 S167 V168 V169 E172	C13 A14 L31 G35 V36 G87 R88 T89 N90 L109 S110 R111 T112 N120 L140 G142 S143 V144 V145 E148
BS04	UMP	B	R345 C490 H491 Q509 R510 S511 D513 N521 H551 Y553	R258 C403 H404 Q422 R423 S424 D426 N434 H464 Y466

External links

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