Structure of PDB 6kp7 Chain A Binding Site BS03

Receptor Information
>6kp7 Chain A (length=520) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVCDVFDIYAICACCKVESEVFNNYTFRGLGNKGVLPWKCISLDMKYFRA
VTTYVNESKYEKLKYKRCKYLNKKLQNVVVMGRTNWESIPKKFKPLSNRI
NVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQEF
LEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDF
IIYKKTEEDDFVYFNFNKKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDI
MMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLW
FIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWR
HFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQM
ALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQV
CNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIED
FTISDFTIQNYVHHEKISMD
Ligand information
Ligand IDDQ9
InChIInChI=1S/C21H21ClN4O4/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26)
InChIKeyABYWMEUIIHLYOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O
CACTVS 3.385Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3
FormulaC21 H21 Cl N4 O4
Name2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid
ChEMBLCHEMBL4597626
DrugBank
ZINC
PDB chain6kp7 Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kp7 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 L46 D54 M55 F58 R59 N108 F116 L119 L164
Binding residue
(residue number reindexed from 1)		I11 C12 A13 L36 D44 M45 F48 R49 N85 F93 L96 L141
Annotation score1
Binding affinityMOAD: Ki=0.41nM
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54 E382 W404 Y430 C490 R510 D513
Catalytic site (residue number reindexed from 1) L36 D44 E297 W319 Y345 C405 R425 D428
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:6kp7, PDBe:6kp7, PDBj:6kp7
PDBsum6kp7
PubMed31685330
UniProtD9N170

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