Structure of PDB 6kp2 Chain A Binding Site BS02

Receptor Information

>6kp2 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]

QVCDVFDIYAICACCKVENEVFNNYTFRGLGNKGVLPWKCISLDMKYFRA
VTTYVNESKYEKLKYKRCKYLNKKKLQNVVVMGRTNWESIPKKFKPLSNR
INVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVVYQE
FLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLD
FIIYKKTEEDDFVYFNFNKKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYD
IMMNGNKQSDVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFI
RGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHF
GAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMAL
PPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCN
LQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFT
ISDFTIQNYVHHEKISMDMA

Ligand information

Ligand ID

DQ3

InChI

InChI=1S/C19H19ClN4O/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24)

InChIKey

XMRJZVVWOPBOKP-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
CACTVS 3.385	Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3

Formula

C19 H19 Cl N4 O

Name

5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine

PDB chain

6kp2 Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6kp2 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Resolution	1.973 Å
Binding residue (original residue number in PDB)	I14 C15 A16 D54 F58 N108 L119 L164
Binding residue (residue number reindexed from 1)	I11 C12 A13 D44 F48 N86 L97 L142
Annotation score	1
Binding affinity	MOAD: Ki=1.16nM

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 E295 W317 Y343 C403 R423 D426
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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Cellular Component

External links

PDB	RCSB:6kp2, PDBe:6kp2, PDBj:6kp2
PDBsum	6kp2
PubMed	31685330
UniProt	D9N170

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