Plasmodium vivax SHMT bound with PLP-glycine and GS705 Descriptor: 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic

Protein Data Bank Japan2023-11-22 更新60

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

药物结合亲和力预测

基于结构的药物设计

Relative binding free energy (RBFE) prediction methods such as free energy perturbation (FEP) are important today for estimating protein–ligand binding affinities. Significant hardware and algorithmic

Figshare2020-01-28 更新50

Ligand binding to FARNESOID-X-RECEPTOR

蛋白-配体结构解析

基于结构的药物设计

Ligand binding to FARNESOID-X-RECEPTOR Descriptor: 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, COACTIVATOR PEP

Protein Data Bank Japan2024-11-06 更新100

Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28

阿尔茨海默病

基于结构的药物设计

Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 Descriptor: (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]

Protein Data Bank Japan2024-11-20 更新60

Crystal structure of ternary complex of Plasmodium vivax SHMT with D-serine and folinic acid

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