Structure of PDB 7cty Chain B Binding Site BS01

Receptor Information
>7cty Chain B (length=512) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDIYAICACCKVESNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFCAVTTY
VNESKYEKKLQNVVVMGRTSWESIPKKFKPLSNRINVILSRTLKKEDFDE
DVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRIN
STYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKEEEDDFVYFN
FNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSD
RTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGN
TLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNM
YDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILC
QFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFI
HVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQ
NYVHHEKISMDM
Ligand information
Ligand IDGF3
InChIInChI=1S/C12H15NO/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12/h1-4,13H,5-9H2
InChIKeyBYOIMOJOKVUNTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)COC23CCNCC3
CACTVS 3.385C1CC2(CCN1)OCc3ccccc23
FormulaC12 H15 N O
Namespiro[1H-2-benzofuran-3,4'-piperidine]
ChEMBLCHEMBL64369
DrugBank
ZINCZINC000002391730
PDB chain7cty Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cty Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D54 F58 I112 I164
Binding residue
(residue number reindexed from 1)		D40 F44 I74 I126
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L46 D54 E382 W404 Y430 C490 R510 D513
Catalytic site (residue number reindexed from 1) L32 D40 E288 W310 Y336 C396 R416 D419
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003723 RNA binding
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:0005737 cytoplasm
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:7cty, PDBe:7cty, PDBj:7cty
PDBsum7cty
PubMed33530764
UniProtQ8I1R6

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