6MKK
 
 | | Crystallographic solvent mapping analysis of DMSO/Mg bound to APE1 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase, ... | | 著者 | Georgiadis, M.M, He, H, Chen, Q. | | 登録日 | 2018-09-25 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.442 Å) | | 主引用文献 | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
J. Med. Chem., 62, 2019
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8DXB
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site | | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoroindole-2-carboxylic acid, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXH
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site | | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DX8
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site | | 分子名称: | 1,2-ETHANEDIOL, 2-(2-chloro-6-fluorophenyl)ethan-1-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXM
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site | | 分子名称: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXK
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXL
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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7V6G
 | | Structure of Candida albicans Fructose-1,6-bisphosphate aldolase mutation C157S with CN39 | | 分子名称: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION, ... | | 著者 | Cao, H, Huang, Y, Chen, H, Wan, C, Ren, Y, Wan, J. | | 登録日 | 2021-08-20 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.343 Å) | | 主引用文献 | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.
J.Med.Chem., 65, 2022
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6H3K
 | | Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722. | | 分子名称: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, Dual specificity protein kinase TTK, ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine | | 著者 | Woodward, H.L, Hoelder, S. | | 登録日 | 2018-07-19 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
J. Med. Chem., 61, 2018
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6SVM
 | | Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GalNAc | | 分子名称: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, ... | | 著者 | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | 登録日 | 2019-09-18 | | 公開日 | 2020-01-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.481 Å) | | 主引用文献 | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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8Q5K
 | | PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Multiple virulence factor regulator MvfR | | 著者 | Markham-Lee, Z.J, Emsley, J. | | 登録日 | 2023-08-09 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
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6G1J
 | | Phosphotriesterase PTE_C23M_1 | | 分子名称: | 1-ethyl-1-methyl-cyclohexane, FORMIC ACID, GLYCEROL, ... | | 著者 | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | | 登録日 | 2018-03-21 | | 公開日 | 2019-04-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Phosphotriesterase
PTE_C23M_1
To Be Published
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7UFY
 | | Crystal structure of TDP1 complexed with compound XZ766 | | 分子名称: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid | | 著者 | Lountos, G.T, Zhao, X.Z, Wang, W, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | | 登録日 | 2022-03-23 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.584 Å) | | 主引用文献 | Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1.
Front Chem, 10, 2022
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7R9N
 | | Crystal structure of HPK1 in complex with GNE1858 | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | | 著者 | Wu, P, Lehoux, I, Wang, W. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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8DCH
 | | Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | 著者 | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | 登録日 | 2022-06-16 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
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6H2Z
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | | 分子名称: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | 登録日 | 2018-07-17 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6H33
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide. | | 分子名称: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | 著者 | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | 登録日 | 2018-07-17 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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8JCE
 | | Cryo-EM Structure of Chikungunya Virus Nonstructural Protein 1 with m7GpppAmU | | 分子名称: | MAGNESIUM ION, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION, ... | | 著者 | Zhang, K, Law, M.C.Y, Nguyen, T.M, Tan, Y.B, Wirawan, M, Law, Y.S, Luo, D.H. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-15 | | 最終更新日 | 2025-06-18 | | 実験手法 | ELECTRON MICROSCOPY (2.41 Å) | | 主引用文献 | Chikungunya virus nonstructural protein 1 is a versatile RNA capping and decapping enzyme.
J.Biol.Chem., 299, 2023
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5OIA
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7SNZ
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604) | | 分子名称: | (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile, 1,4-DIAMINOBUTANE, MAGNESIUM ION, ... | | 著者 | Frey, K.M, Anderson, K.S. | | 登録日 | 2021-10-28 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.368 Å) | | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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7SO1
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | | 分子名称: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase p66, p51 RT | | 著者 | Frey, K.M, Anderson, K.S. | | 登録日 | 2021-10-28 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.727 Å) | | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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7SO2
 | | Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | | 分子名称: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | 著者 | Frey, K.M, Anderson, K.S. | | 登録日 | 2021-10-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.089 Å) | | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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7SO3
 | | Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | | 分子名称: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Frey, K.M, Anderson, K.S. | | 登録日 | 2021-10-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.767 Å) | | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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9EU9
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 15i | | 分子名称: | (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | 著者 | Meyners, C, Buffa, V, Hausch, F. | | 登録日 | 2024-03-27 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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9EUB
 | | The FK1 domain of FKBP51 in complex with SAFit-analog 24e | | 分子名称: | Peptidyl-prolyl cis-trans isomerase FKBP5, [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate | | 著者 | Meyners, C, Buffa, V, Hausch, F. | | 登録日 | 2024-03-27 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 1,4-Pyrazolyl-Containing SAFit-Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug-Like Profile.
Chemmedchem, 19, 2024
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