Structure of PDB 3jsu Chain A

Receptor sequence

>3jsuA (length=545) Species: 5833 (Plasmodium falciparum)

MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
ISLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETKKLQNVVVMGRTNWE
SIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYK
CFILGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISV
SDVYTSNNTTLDFIIYKKTNNDDEEEDDFVYFNFNKEKEEKNKNSIHPND
FQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFD
LSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTRE
FLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIIN
LIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRS
CDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLK
IQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDM

3D structure

• PDB: 3jsu Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate
• Chain: A
• Resolution: 2.7 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): L46 D54 E382 W404 Y430 C490 R510 D513
• Catalytic site (residue number reindexed from 1): L46 D54 E321 W343 Y369 C429 R449 D452
• Enzyme Commision number: 1.5.1.3: dihydrofolate reductase.
  2.1.1.45: thymidylate synthase.

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	KA5	A	I14 C15 A16 D54 M55 F58 F116 L119 L164	I14 C15 A16 D54 M55 F58 F106 L109 L154
BS02	NDP	A	C15 A16 L40 G44 V45 L46 R106 T107 N108 L127 S128 R129 T130 N144 L164 G166 S167 V168 V169 E172	C15 A16 L40 G44 V45 L46 R96 T97 N98 L117 S118 R119 T120 N134 L154 G156 S157 V158 V159 E162
BS03	UMP	A	R345 C490 H491 Q509 R510 S511 D513 G517 N521 H551 Y553	R284 C429 H430 Q448 R449 S450 D452 G456 N460 H490 Y492
BS04	UMP	A	R470 R471	R409 R410

Gene Ontology

Molecular Function

• GO:0000166 nucleotide 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:0005739 mitochondrion
• GO:0005829 cytosol

External links

• PDB: RCSB:3jsu, PDBe:3jsu, PDBj:3jsu
• PDBsum: 3jsu
• PubMed: 20350951
• UniProt: D9N170