Structure of PDB 6n1s Chain A Binding Site BS03

Receptor Information
>6n1s Chain A (length=510) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVM
GRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCAS
LPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFP
CDVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRSSAAA
IAPVLAWMDLIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVI
SKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGV
KIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQ
GVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQ
KELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNT
HVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVP
HGRIQMEMAV
Ligand information
Ligand IDK9A
InChIInChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)
InChIKeyNLZHOJOCWCLWFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
OpenEye OEToolkits 2.0.6Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
CACTVS 3.385Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
FormulaC19 H22 N8
Name5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
ChEMBLCHEMBL4543226
DrugBank
ZINC
PDB chain6n1s Chain A Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n1s Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		V8 V9 A10 D31 F32 F35 M87
Binding residue
(residue number reindexed from 1)		V6 V7 A8 D29 F30 F33 M58
Annotation score1
Binding affinityBindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) L23 D31 E381 W403 Y429 C489 R510 D513
Catalytic site (residue number reindexed from 1) L21 D29 E281 W303 Y329 C389 R410 D413
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
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:6n1s, PDBe:6n1s, PDBj:6n1s
PDBsum6n1s
PubMed30624926
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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