Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.

NIAID Data Ecosystem2026-05-02 收录

蛋白质-抑制剂复合物结构解析

基于结构的药物设计

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Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.

创建时间：

2024-11-06

Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a)

蛋白质-配体复合物结构

基于结构的药物设计

Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a) Descriptor: 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, Macropha

Protein Data Bank Japan2023-10-04 更新60

Mmp13 in complex with a piperazine hydantoin ligand

药物靶点结构解析

基于结构的药物设计

Mmp13 in complex with a piperazine hydantoin ligand Descriptor: 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile, CALCIUM ION

Protein Data Bank Japan2024-03-20 更新40

X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617

蛋白质结构解析

基于结构的药物设计

X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617 Descriptor: (2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-

Protein Data Bank Japan2026-03-04 更新20

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

Heparanase P6 in complex with fragment J40

蛋白质结构解析

基于结构的药物设计

Heparanase P6 in complex with fragment J40 Descriptor: 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit, ... Authors: Davies,

Protein Data Bank Japan2026-03-04 更新30

Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.

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