Structure of PDB 6kp2 Chain B Binding Site BS02

Receptor Information
>6kp2 Chain B (length=532) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVCDVFDIYAICACCKVEEVFNNYTFRGLGNKGVLPWKCISLDMKYFRAV
TTYVNESKYEKLKYKRCKYLNKETVDNKLQNVVVMGRTNWESIPKKFKPL
SNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFILGGSVV
YQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNT
TLDFIIYKKTDDEEEDDFVYFNFNKENKNSIHPNDFQIYNSLKYKYHPEY
QYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFL
RGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDL
GPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCA
WNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYS
IFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKL
NPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
Ligand information
Ligand IDDQ3
InChIInChI=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)
InChIKeyXMRJZVVWOPBOKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
CACTVS 3.385Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3
FormulaC19 H19 Cl N4 O
Name5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine
ChEMBLCHEMBL4594905
DrugBank
ZINC
PDB chain6kp2 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kp2 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum.
Resolution1.973 Å
Binding residue
(original residue number in PDB)		I14 C15 L46 D54 F58 N108 I112 L164
Binding residue
(residue number reindexed from 1)		I11 C12 L35 D43 F47 N89 I93 L145
Annotation score1
Binding affinityMOAD: 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) L35 D43 E306 W328 Y354 C414 R434 D437
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:6kp2, PDBe:6kp2, PDBj:6kp2
PDBsum6kp2
PubMed31685330
UniProtD9N170

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