Structure of PDB 7fgy Chain D Binding Site BS03

Receptor Information
>7fgy Chain D (length=562) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRGKR
FNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQR
VRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYITR
VAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKDN
EATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAAGLQAPSSAAAIAPVL
AWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDDR
TGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNANH
LSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDMH
TDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLCQ
FYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEFI
HFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDFE
VVGYVPHGRIQM
Ligand information
Ligand ID4TS
InChIInChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)
InChIKeyCRGQDUYGPMHVEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
FormulaC21 H23 Cl N4 O2
Name5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL22403
DrugBank
ZINCZINC000013472732
PDB chain7fgy Chain D Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7fgy Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		V8 V9 D31 F32 F35 T83 P88 V151
Binding residue
(residue number reindexed from 1)		V7 V8 D30 F31 F34 T60 P65 V128
Annotation score1
Enzymatic activity
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:7fgy, PDBe:7fgy, PDBj:7fgy
PDBsum7fgy
PubMed35715223
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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