Structure of PDB 7f3z Chain B Binding Site BS04

Receptor Information
>7f3z Chain B (length=548) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKC
NSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETSKKLQNVVVMGRTNW
ESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYY
KCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIIS
VSDVYTSNNTTLDFIIYKKTNNDDEEEDDFVYFNFNKEKEEKNKNSIHPN
DFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKF
DLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTR
EFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNII
NLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQR
SCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSL
KIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA
Ligand information
Ligand IDTOP
InChIInChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyIEDVJHCEMCRBQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
ACDLabs 10.04n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2
FormulaC14 H18 N4 O3
NameTRIMETHOPRIM
ChEMBLCHEMBL22
DrugBankDB00440
ZINCZINC000006627681
PDB chain7f3z Chain B Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f3z MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I14 C15 A16 L46 D54 M55 F58 P113 I164
Binding residue
(residue number reindexed from 1)		I14 C15 A16 L46 D54 M55 F58 P104 I155
Annotation score1
Binding affinityBindingDB: Ki=10.3nM,IC50=10nM
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:7f3z, PDBe:7f3z, PDBj:7f3z
PDBsum7f3z
PubMed34614393
UniProtP13922|DRTS_PLAFK Bifunctional dihydrofolate reductase-thymidylate synthase

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