5T8O
 
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3 | | 分子名称: | 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | 著者 | Smith, M.A, McEwan, P, Hymowitz, S.G. | | 登録日 | 2016-09-08 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5T8P
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 | | 分子名称: | 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | 著者 | Smith, M.A, McEwan, P.A. | | 登録日 | 2016-09-08 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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7XG7
 | | Crystal structure of PstS protein from cyanophage Syn19 | | 分子名称: | GLYCEROL, PHOSPHATE ION, Phosphate transporter subunit | | 著者 | Cai, K, Jiang, Y.L. | | 登録日 | 2022-04-03 | | 公開日 | 2023-02-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Biochemical and structural characterization of the cyanophage-encoded phosphate-binding protein: implications for enhanced phosphate uptake of infected cyanobacteria
Environ.Microbiol., 24, 2022
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7XG8
 | | Crystal structure of PstS protein from cyanophage P-SSM2 | | 分子名称: | ABC transporter, substrate binding protein, phosphate, ... | | 著者 | Cai, K, Jiang, Y.L. | | 登録日 | 2022-04-03 | | 公開日 | 2023-02-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Biochemical and structural characterization of the cyanophage-encoded phosphate-binding protein: implications for enhanced phosphate uptake of infected cyanobacteria
Environ.Microbiol., 24, 2022
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7YRZ
 | | Crystal structure of HCoV 229E main protease in complex with PF07321332 | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Zhou, Y.R, Zeng, P, Zhou, X.L, Lin, C, Zhang, J, Yin, X.S, Li, J. | | 登録日 | 2022-08-11 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Structural basis of main proteases of HCoV-229E bound to inhibitor PF-07304814 and PF-07321332.
Biochem.Biophys.Res.Commun., 657, 2023
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5T8Q
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7RDW
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7SZR
 | | NIK bound to inhibitor G02792917 | | 分子名称: | 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | 著者 | Liau, N.P.D, Hymowitz, S.G. | | 登録日 | 2021-11-29 | | 公開日 | 2023-06-07 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design.
Bioorg.Med.Chem.Lett., 89, 2023
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8HF8
 | | Human PPAR delta ligand binding domain in complex with a synthetic agonist V1 | | 分子名称: | 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside | | 著者 | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | | 登録日 | 2022-11-09 | | 公開日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Discovery of the First Subnanomolar PPAR alpha / delta Dual Agonist for the Treatment of Cholestatic Liver Diseases.
J.Med.Chem., 66, 2023
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4DCH
 | | Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations | | 分子名称: | (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | 著者 | Greasley, S.E, Hickey, M, Feng, J, Garcia, E. | | 登録日 | 2012-01-17 | | 公開日 | 2012-02-08 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
J.Biol.Chem., 287, 2012
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7JLN
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7JLK
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7JXX
 | | Structure of TTBK1 kinase domain in complex with Compound 3 | | 分子名称: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 | | 著者 | Chodaprambil, J.V. | | 登録日 | 2020-08-28 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
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7JXY
 | | Structure of TTBK1 kinase domain in complex with Compound 18 | | 分子名称: | (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 | | 著者 | Chodaprambil, J.V. | | 登録日 | 2020-08-28 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
J.Med.Chem., 64, 2021
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5U6C
 | | Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor | | 分子名称: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer | | 著者 | Gajiwala, K.S, Ferre, R.A. | | 登録日 | 2016-12-07 | | 公開日 | 2017-07-26 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.
J. Biol. Chem., 292, 2017
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5U6B
 | | Structure of the Axl kinase domain in complex with a macrocyclic inhibitor | | 分子名称: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase receptor UFO | | 著者 | Gajiwala, K.S, Grodsky, N. | | 登録日 | 2016-12-07 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | | 主引用文献 | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.
J. Biol. Chem., 292, 2017
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6APW
 | | Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor | | 分子名称: | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid, Bifunctional ligase/repressor BirA | | 著者 | Cini, D.A, Wilce, M.C.J. | | 登録日 | 2017-08-18 | | 公開日 | 2018-02-07 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.614 Å) | | 主引用文献 | Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity against Staphylococcus aureus.
ACS Infect Dis, 4, 2018
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6AQQ
 | | Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor | | 分子名称: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one, Bifunctional ligase/repressor BirA | | 著者 | Cini, D.A, Wilce, M.C.J. | | 登録日 | 2017-08-21 | | 公開日 | 2018-02-07 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity against Staphylococcus aureus.
ACS Infect Dis, 4, 2018
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6LYN
 | | CD146 D4-D5/AA98 Fab | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AA98 Fab heavy chain, ... | | 著者 | Chen, X, Yan, X. | | 登録日 | 2020-02-14 | | 公開日 | 2021-02-24 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.776 Å) | | 主引用文献 | Structure basis for AA98 inhibition on the activation of endothelial cells mediated by CD146.
Iscience, 24, 2021
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4ISE
 | | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide | | 分子名称: | (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | 著者 | Hosfield, D, Skene, R.J. | | 登録日 | 2013-01-16 | | 公開日 | 2013-03-20 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
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4ISG
 | | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide | | 分子名称: | (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | 著者 | Hosfield, D, Skene, R.J. | | 登録日 | 2013-01-16 | | 公開日 | 2013-03-20 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.645 Å) | | 主引用文献 | Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
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4ISF
 | | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide | | 分子名称: | (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | 著者 | Hosfield, D, Skene, R.J. | | 登録日 | 2013-01-16 | | 公開日 | 2013-03-20 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Design, synthesis and SAR of novel glucokinase activators.
Bioorg.Med.Chem.Lett., 23, 2013
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4JH0
 | | Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide | | 分子名称: | 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4 | | 著者 | Klei, H.E. | | 登録日 | 2013-03-04 | | 公開日 | 2013-09-04 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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4LKO
 | | Crystal structure of human DPP-IV in complex with BMS-744891 | | 分子名称: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4 | | 著者 | Klei, H.E. | | 登録日 | 2013-07-08 | | 公開日 | 2013-09-04 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778).
J.Med.Chem., 56, 2013
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6VRQ
 | | Crystal structure of gl12A21 Fab in complex with anti-idiotypic iv12 Fab | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Aljedani, S.S, Weidle, C, Pancera, M. | | 登録日 | 2020-02-08 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | | 主引用文献 | Development of a VRC01-class germline targeting immunogen derived from anti-idiotypic antibodies.
Cell Rep, 35, 2021
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