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 Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

抑制剂结构解析

基于结构的药物设计

Protein Data Bank Japan2024-03-06 更新40

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

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

X-ray structure of D25N chemical analogue of HIV-1 protease complexed with ketomethylene isostere inhibitor

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