Structure of PDB 8wgn Chain A Binding Site BS02

Receptor Information
>8wgn Chain A (length=186) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLV
IMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLT
EQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPE
IDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
Ligand information
Ligand IDWCQ
InChIInChI=1S/C20H24N4O4/c1-2-15-17(18(21)24-20(22)23-15)27-10-5-9-26-16-7-4-3-6-13(16)12-14-8-11-28-19(14)25/h3-4,6-7,12H,2,5,8-11H2,1H3,(H4,21,22,23,24)/b14-12+
InChIKeyIYGGQEQHKUVGBG-WYMLVPIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C=C3CCOC3=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C=C3CCOC3=O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2\C=C3/CCOC3=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2/C=C/3\CCOC3=O
FormulaC20 H24 N4 O4
Name(3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one
ChEMBL
DrugBank
ZINC
PDB chain8wgn Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8wgn Flexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I7 V8 L22 E30 F31 F34 S59 P61 N64 V115
Binding residue
(residue number reindexed from 1)		I7 V8 L22 E30 F31 F34 S59 P61 N64 V115
Annotation score1
External links
PDB RCSB:8wgn, PDBe:8wgn, PDBj:8wgn
PDBsum8wgn
PubMed39250850
UniProtP00374|DYR_HUMAN Dihydrofolate reductase (Gene Name=DHFR)

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