Structure of PDB 5t0l Chain A Binding Site BS03

Receptor Information
>5t0l Chain A (length=508) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPASRFNAVVMG
RKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQRVRVCASL
PAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITRVAREFPC
DVFFPAFPGDDILSNKATYRPIFISKTFSDNGVPYDFVVLEKRRAAAIAP
VLAWMDELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDRTGVGVISK
FGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANHLSEKGVKI
WDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMHTDYTGQGV
DQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQFYVNDQKE
LSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFIHFMGNTHV
YTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFEVVGYVPHG
RIQMEMAV
Ligand information
Ligand ID73X
InChIInChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKeyYYBKNWXCJMWHIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
CACTVS 3.385Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
ACDLabs 12.01c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N
FormulaC14 H16 Cl2 N6
Name5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
ChEMBLCHEMBL3953069
DrugBank
ZINCZINC000584905263
PDB chain5t0l 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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PDB5t0l Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		V8 V9 D31 F32 F35 M87 P88 F91 V151
Binding residue
(residue number reindexed from 1)		V5 V6 D28 F29 F32 M57 P58 F61 V121
Annotation score1
Binding affinityBindingDB: IC50=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) L23 D31 E381 W403 Y429 C489 R510 D513
Catalytic site (residue number reindexed from 1) L20 D28 E279 W301 Y327 C387 R408 D411
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:5t0l, PDBe:5t0l, PDBj:5t0l
PDBsum5t0l
PubMed27994750
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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