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8TB5
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TYK2 JH2 bound to Compound7
分子名称: ACETATE ION, N-{(3P)-3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
著者Argiriadi, M.A, Van Epps, S.A, Breinlinger, E.C.
登録日2023-06-28
公開日2023-10-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Targeting the Tyrosine Kinase 2 (TYK2) Pseudokinase Domain: Discovery of the Selective TYK2 Inhibitor ABBV-712.
J.Med.Chem., 66, 2023
8TB6
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TYK2 JH2 bound to Compound14
分子名称: N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea, Non-receptor tyrosine-protein kinase TYK2
著者Argiriadi, M.A, Van Epps, S.A, Breinlinger, E.C.
登録日2023-06-28
公開日2023-10-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Targeting the Tyrosine Kinase 2 (TYK2) Pseudokinase Domain: Discovery of the Selective TYK2 Inhibitor ABBV-712.
J.Med.Chem., 66, 2023
3M3F
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PEPA bound to the ligand binding domain of GluA3 (flop form)
分子名称: 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide, GLUTAMIC ACID, Glutamate receptor 3, ...
著者Ahmed, A.H, Ptak, C.P, Oswald, R.E.
登録日2010-03-09
公開日2010-03-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Molecular mechanism of flop selectivity and subsite recognition for an AMPA receptor allosteric modulator: structures of GluA2 and GluA3 in complexes with PEPA.
Biochemistry, 49, 2010
8TUC
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Unphosphorylated CaMKK2 in complex with CC-8977
分子名称: (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid, 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 2, ...
著者Bernard, S.M, Shanmugasundaram, V, D'Agostino, L.
登録日2023-08-16
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Identification of Small Molecule Inhibitors and Ligand Directed Degraders of Calcium/Calmodulin Dependent Protein Kinase Kinase 1 and 2 (CaMKK1/2).
J.Med.Chem., 66, 2023
8C7Z
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Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
分子名称: 1,2-ETHANEDIOL, 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine, AMMONIUM ION, ...
著者Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N.
登録日2023-01-18
公開日2023-02-01
最終更新日2024-08-14
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Discovery of Conformationally Constrained ALK2 Inhibitors.
J.Med.Chem., 67, 2024
8C7W
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Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304
分子名称: 1,2-ETHANEDIOL, 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine, Activin receptor type I, ...
著者Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N.
登録日2023-01-17
公開日2023-02-08
最終更新日2024-08-14
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Discovery of Conformationally Constrained ALK2 Inhibitors.
J.Med.Chem., 67, 2024
7JUP
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Structure of human TRPA1 in complex with antagonist compound 21
分子名称: 1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one, Transient receptor potential cation channel subfamily A member 1
著者Rohou, A, Rouge, L.
登録日2020-08-20
公開日2021-03-31
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.05 Å)
主引用文献Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy.
J.Med.Chem., 64, 2021
7KCF
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512
分子名称: 1,2-ETHANEDIOL, 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, ...
著者Padyana, A, Jin, L.
登録日2020-10-05
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
7KDB
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, ...
著者Padyana, A, Jin, L.
登録日2020-10-08
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
7KDA
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34
分子名称: 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
著者Padyana, A, Jin, L.
登録日2020-10-08
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.24 Å)
主引用文献Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
7KCC
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Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270
分子名称: 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ...
著者Padyana, A, Jin, L.
登録日2020-10-05
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
7KCE
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BU of 7kce by Molmil
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2
分子名称: 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, S-ADENOSYLMETHIONINE, ...
著者Padyana, A, Jin, L.
登録日2020-10-05
公開日2021-04-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
4XJT
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BU of 4xjt by Molmil
Human CD38 complexed with inhibitor 2 [4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide]
分子名称: 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
著者Shewchuk, L.M, Deaton, D.N, Stewart, E.
登録日2015-01-09
公開日2015-08-26
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
J.Med.Chem., 58, 2015
7ZV7
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Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, inhibitor 57
著者Rahimova, R, Di Micco, S, Marquez, J.A.
登録日2022-05-13
公開日2022-12-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.336 Å)
主引用文献Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Eur.J.Med.Chem., 244, 2022
6S9B
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EGFR-KINASE IN COMPLEX WITH COMPOUND 1
分子名称: 3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide, Epidermal growth factor receptor
著者Bader, G.
登録日2019-07-12
公開日2019-11-20
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
6SAM
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Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ...
著者Brazzolotto, X, Kosak, U, Strasek, N, Knez, D, Gobec, S, Nachon, F.
登録日2019-07-17
公開日2020-04-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献N-alkylpiperidine carbamates as potential anti-Alzheimer's agents.
Eur.J.Med.Chem., 197, 2020
7ZV8
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Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, OCTANOIC ACID (CAPRYLIC ACID), ...
著者Rahimova, R, Di Micco, S, Marquez, J.A.
登録日2022-05-13
公開日2022-12-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.937 Å)
主引用文献Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Eur.J.Med.Chem., 244, 2022
6S9C
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EGFR-KINASE IN COMPLEX WITH COMPOUND 5
分子名称: DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide
著者Bader, G.
登録日2019-07-12
公開日2019-11-20
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
7KJS
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Crystal structure of CDK2/cyclin E in complex with PF-06873600
分子名称: 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
著者McTigue, M.A, He, Y, Ferre, R.A.
登録日2020-10-26
公開日2021-06-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.187 Å)
主引用文献Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 64, 2021
6S9D
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EGFR-KINASE IN COMPLEX WITH COMPOUND 6
分子名称: 8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one, DIMETHYL SULFOXIDE, Epidermal growth factor receptor
著者Bader, G.
登録日2019-07-12
公開日2019-11-20
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
7Q7S
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Crystal structure of human BCL6 BTB domain in complex with compound 4
分子名称: 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ...
著者Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2021-11-09
公開日2022-06-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
7Q7V
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Crystal structure of human BCL6 BTB domain in complex with compound 12a
分子名称: 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ...
著者Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2021-11-09
公開日2022-06-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
7QK0
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Crystal structure of human BCL6 BTB domain in complex with compound 12a
分子名称: (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ...
著者Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M.
登録日2021-12-17
公開日2022-06-15
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 In Vivo .
J.Med.Chem., 65, 2022
8VFK
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Crystal Structure of Delta 109-117 D-Dopachrome Tautomerase (D-DT)
分子名称: CITRATE ANION, D-dopachrome decarboxylase, SODIUM ION
著者Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G.
登録日2023-12-21
公開日2024-05-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
8VDY
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Crystal Structure of Delta 114-117 D-Dopachrome Tautomerase (D-DT)
分子名称: D-dopachrome decarboxylase
著者Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G.
登録日2023-12-18
公開日2024-05-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024

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