6W2G
 
 | | Crystal Structure of Y188G Variant of the Internal UBA Domain of HHR23A in Monoclinic Unit Cell | | 分子名称: | 1,2-ETHANEDIOL, UV excision repair protein RAD23 homolog A | | 著者 | Bowler, B.E, Zeng, B, Becht, D.C, Rothfuss, M, Sprang, S.R, Mou, T.-C. | | 登録日 | 2020-03-05 | | 公開日 | 2021-03-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | High-Accuracy Prediction of Stabilizing Surface Mutations to the Three-Helix Bundle, UBA(1), with EmCAST.
J.Am.Chem.Soc., 145, 2023
|
|
6W29
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013) | | 分子名称: | 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | 登録日 | 2020-03-05 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
|
|
6W2N
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009) | | 分子名称: | 3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, ... | | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | 登録日 | 2020-03-06 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
|
|
6W2I
 | | Crystal Structure of Y188G Variant of the Internal UBA Domain of HHR23A | | 分子名称: | GLYCEROL, UV excision repair protein RAD23 homolog A | | 著者 | Bowler, B.E, Zeng, B, Becht, D.C, Rothfuss, M, Sprang, S.R, Mou, T.-C. | | 登録日 | 2020-03-05 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | High-Accuracy Prediction of Stabilizing Surface Mutations to the Three-Helix Bundle, UBA(1), with EmCAST.
J.Am.Chem.Soc., 145, 2023
|
|
6W59
 | | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC063) | | 分子名称: | 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme | | 著者 | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | | 登録日 | 2020-03-12 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box.
Acs Infect Dis., 7, 2021
|
|
6Z3X
 | | Crystal structure of the designed antibody DesAb-anti-HSA-P1 | | 分子名称: | CACODYLATE ION, DesAb-anti-HSA-P1, IMIDAZOLE, ... | | 著者 | Costanzi, E, Sormanni, P, Ricagno, S. | | 登録日 | 2020-05-22 | | 公開日 | 2021-03-31 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Fragment-based computational design of antibodies targeting structured epitopes.
Sci Adv, 8, 2022
|
|
6T3O
 | |
6Z4N
 | | CRYSTAL STRUCTURE OF OASS COMPLEXED WITH UPAR INHIBITOR | | 分子名称: | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid, COBALT (II) ION, Cysteine synthase A, ... | | 著者 | Demitri, N, Storici, P, Campanini, B. | | 登録日 | 2020-05-25 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Investigational Studies on a Hit Compound Cyclopropane-Carboxylic Acid Derivative Targeting O -Acetylserine Sulfhydrylase as a Colistin Adjuvant.
Acs Infect Dis., 7, 2021
|
|
6ZEZ
 | |
6ZF6
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF8
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZEY
 | |
6ZEX
 | | Keap1 kelch domain bound to a small molecule fragment | | 分子名称: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF5
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF1
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZEW
 | | Keap1 kelch domain bound to a small molecule fragment | | 分子名称: | 7-methoxy-1~{H}-benzotriazole, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF2
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF4
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF3
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
1GNU
 | | GABA(A) receptor associated protein GABARAP | | 分子名称: | GABARAP, NICKEL (II) ION | | 著者 | Knight, D, Harris, R, Moss, S, Driscoll, P.C, Keep, N.H. | | 登録日 | 2001-10-09 | | 公開日 | 2001-12-03 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | The X-Ray Crystal Structure and Putative Ligand-Derived Peptide Binding Properties of Gamma-Aminobutyric Acid Receptor Type a Receptor-Associated Protein
J.Biol.Chem., 277, 2002
|
|
6ZF7
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
6ZF0
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | 分子名称: | 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | 著者 | Narayanan, D, Bach, A, Gajhede, M. | | 登録日 | 2020-06-16 | | 公開日 | 2021-04-14 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
|
|
7BEA
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor | | 分子名称: | 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine, Programmed cell death 1 ligand 1 | | 著者 | Magiera-Mularz, K, Butera, R, Wazynska, M, Holak, T, Domling, A. | | 登録日 | 2020-12-22 | | 公開日 | 2021-06-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of Imidazopyridines as PD-1/PD-L1 Antagonists.
Acs Med.Chem.Lett., 12, 2021
|
|
6TYH
 | |
7RD2
 | | Co-crystal structure of Chaetomium glucosidase with compound 2 | | 分子名称: | (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaetomium alpha glucosidase, ... | | 著者 | Karade, S.S, Mariuzza, R.A. | | 登録日 | 2021-07-09 | | 公開日 | 2023-02-22 | | 最終更新日 | 2023-03-01 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
J.Med.Chem., 66, 2023
|
|
