Structure of PDB 6kot Chain B Binding Site BS02

Receptor Information
>6kot Chain B (length=522) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVCDVFDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCISLDMKYFR
AVTTYVNESKYEKLKYKRCKYLNKKLQNVVVMGRTNWESIPKKFKPLSNR
INVILSRTLKKDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEFLE
KKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFII
YKKTNNDDEEEDDFVYFNFNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIY
DIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEEL
LWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQ
WRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLD
QMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIA
QVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNI
EDFTISDFTIQNYVHHEKISMD
Ligand information
Ligand IDDQ0
InChIInChI=1S/C21H21ClN4O4/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)12-30-16-7-2-6-15(11-16)29-9-3-8-18(27)28/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26)
InChIKeyCSFKBCPKDXDYEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c(nc(nc2N)N)COc3cccc(c3)OCCCC(=O)O
CACTVS 3.385Nc1nc(N)c(c(COc2cccc(OCCCC(O)=O)c2)n1)c3cccc(Cl)c3
FormulaC21 H21 Cl N4 O4
Name4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]butanoic acid
ChEMBLCHEMBL4595961
DrugBank
ZINC
PDB chain6kot Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kot 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Resolution2.149 Å
Binding residue
(original residue number in PDB)		I14 C15 L46 D54 F58 N108 F116 R122
Binding residue
(residue number reindexed from 1)		I11 C12 L37 D45 F49 N86 F94 R100
Annotation score1
Binding affinityMOAD: Ki=4.96nM
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54 E382 W404 Y430 C490 R510 D513
Catalytic site (residue number reindexed from 1) L37 D45 E299 W321 Y347 C407 R427 D430
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6kot, PDBe:6kot, PDBj:6kot
PDBsum6kot
PubMed31685330
UniProtD9N170

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