Structure of PDB 7fgx Chain D Binding Site BS03

Receptor Information
>7fgx Chain D (length=563) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQKPVCLVVAMTPKRGIGINNGLPWPHLTTDFKHFSRVTKTTPEEASRGK
RFNAVVMGRKTWESMPRKFRPLVDRLNIVVSSSLKEEDIAAEKPQAEGQQ
RVRVCASLPAALSLLEEEYKDSVDQIFVVGGAGLYEAALSLGVASHLYIT
RVAREFPCDVFFPAFPGDDILSNKSTAAQAAAPAESVFVPFCPELGREKD
NEATYRPIFISKTFSDNGVPYDFVVLEKRRKTDDAAGLQAPSSAAAIAPV
LAWMDEEDRKKREQKELIRAVPHVHFRGHEEFQYLDLIADIINNGRTMDD
RTGVGVISKFGCTMRYSLDQAFPLLTTKRVFWKGVLEELLWFIRGDTNAN
HLSEKGVKIWDKNVTREFLDSRNLPHREVGDIGPGYGFQWRHFGAAYKDM
HTDYTGQGVDQLKNVIQMLRTNPTDRRMLMTAWNPAALDEMALPPCHLLC
QFYVNDQKELSCIMYQRSCDVGLGVPFNIASYSLLTLMVAHVCNLKPKEF
IHFMGNTHVYTNHVEALKEQLRREPRPFPIVNILNKERIKEIDDFTAEDF
EVVGYVPHGRIQM
Ligand information
Ligand ID4RI
InChIInChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)
InChIKeyDBCDYKFZHWOABJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCc1c(c(nc(n1)N)N)c2ccccc2
CACTVS 3.385CCCCCCc1nc(N)nc(N)c1c2ccccc2
FormulaC16 H22 N4
Name6-hexyl-5-phenyl-pyrimidine-2,4-diamine
ChEMBLCHEMBL416552
DrugBank
ZINCZINC000013472725
PDB chain7fgx 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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PDB7fgx Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V8 V9 D31 F32 F35
Binding residue
(residue number reindexed from 1)		V8 V9 D31 F32 F35
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7fgx, PDBe:7fgx, PDBj:7fgx
PDBsum7fgx
PubMed35715223
UniProtQ07422|DRTS_TOXGO Bifunctional dihydrofolate reductase-thymidylate synthase

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