7UK5
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7UKD
| Human Kv4.2-KChIP2 channel complex in an inactivated state, class 2, transmembrane region | Descriptor: | POTASSIUM ION, Potassium voltage-gated channel subfamily D member 2 | Authors: | Zhao, H, Dai, Y, Lee, C.H. | Deposit date: | 2022-04-01 | Release date: | 2022-06-29 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Activation and closed-state inactivation mechanisms of the human voltage-gated K V 4 channel complexes. Mol.Cell, 82, 2022
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7UKF
| Human Kv4.2-KChIP2 channel complex in a putative resting state, transmembrane region | Descriptor: | MERCURY (II) ION, POTASSIUM ION, Potassium voltage-gated channel subfamily D member 2 | Authors: | Zhao, H, Dai, Y, Lee, C.H. | Deposit date: | 2022-04-01 | Release date: | 2022-06-29 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.02 Å) | Cite: | Activation and closed-state inactivation mechanisms of the human voltage-gated K V 4 channel complexes. Mol.Cell, 82, 2022
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8GPD
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin V | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, POTASSIUM ION, ... | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | Deposit date: | 2022-08-26 | Release date: | 2023-08-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design. Int.J.Biol.Macromol., 262, 2024
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8GPC
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, SODIUM ION, ... | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | Deposit date: | 2022-08-26 | Release date: | 2023-08-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design. Int.J.Biol.Macromol., 262, 2024
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8GPE
| Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin G | Descriptor: | (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Metallo beta lactamase NDM-1, POTASSIUM ION, ... | Authors: | Shi, X, Dai, Y, Zhang, Q, Liu, W. | Deposit date: | 2022-08-26 | Release date: | 2023-08-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Interplay between the beta-lactam side chain and an active-site mobile loop of NDM-1 in penicillin hydrolysis as a potential target for mechanism-based inhibitor design. Int.J.Biol.Macromol., 262, 2024
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3W1F
| Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide | Descriptor: | 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Tachibana, Y, Itoh, T, Yamamoto, T, Hashizume, H, Hato, Y, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Higaki, M, Ueda, K, Yoshizawa, H, Baba, Y, Shiota, T, Murai, H, Nakamura, Y. | Deposit date: | 2012-11-14 | Release date: | 2013-06-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125) J.Med.Chem., 56, 2013
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3VQU
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide | Descriptor: | 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide, Dual specificity protein kinase TTK, IODIDE ION | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Higashino, K, Okano, Y, Tadano, G, Tachibana, Y, Sato, Y, Inoue, M, Wada, T, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Tagashira, S, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Yamamoto, T, Higaki, M, Endoh, T, Ueda, K, Shiota, T, Murai, H, Nakamura, Y. | Deposit date: | 2012-03-30 | Release date: | 2012-06-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation. Acs Med.Chem.Lett., 3, 2012
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3WYY
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide | Descriptor: | (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide, Dual specificity protein kinase TTK | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Murai, H, Nakamura, Y. | Deposit date: | 2014-09-10 | Release date: | 2015-04-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity. Bioorg.Med.Chem., 23, 2015
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3WZJ
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide | Descriptor: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide, Dual specificity protein kinase TTK | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | Deposit date: | 2014-09-29 | Release date: | 2015-02-11 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity. J.Med.Chem., 58, 2015
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3WYX
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile | Descriptor: | 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, Dual specificity protein kinase TTK, IODIDE ION | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | Deposit date: | 2014-09-09 | Release date: | 2015-04-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity. Bioorg.Med.Chem., 23, 2015
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3WZK
| CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | Deposit date: | 2014-09-29 | Release date: | 2015-02-11 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity. J.Med.Chem., 58, 2015
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5Z78
| Structure of TIRR/53BP1 complex | Descriptor: | TP53-binding protein 1, Tudor-interacting repair regulator protein | Authors: | Dai, Y.X, Shan, S. | Deposit date: | 2018-01-27 | Release date: | 2018-06-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.762 Å) | Cite: | Structural basis for recognition of 53BP1 tandem Tudor domain by TIRR Nat Commun, 9, 2018
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5XI8
| Structure and function of the TPR domain | Descriptor: | Beta-barrel assembly-enhancing protease | Authors: | Tanaka, Y, Tsukazaki, T. | Deposit date: | 2017-04-26 | Release date: | 2017-10-18 | Last modified: | 2017-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The TPR domain of BepA is required for productive interaction with substrate proteins and the beta-barrel assembly machinery complex. Mol. Microbiol., 106, 2017
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4ZSA
| Crystal structure of FGFR1 kinase domain in complex with 7n | Descriptor: | 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide, Fibroblast growth factor receptor 1 | Authors: | Liu, Q.F, Xu, Y.C. | Deposit date: | 2015-05-13 | Release date: | 2015-06-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis and biological evaluation of novel FGFR inhibitors bearing an indazole scaffold. Org.Biomol.Chem., 13, 2015
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5DWR
| Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | Descriptor: | N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | Deposit date: | 2015-09-22 | Release date: | 2015-11-11 | Last modified: | 2015-11-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies. J.Med.Chem., 58, 2015
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4N6Z
| Pim1 Complexed with a pyridylcarboxamide | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4N70
| Pim1 Complexed with a pyridylcarboxamide | Descriptor: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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4N6Y
| Pim1 Complexed with a phenylcarboxamide | Descriptor: | 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | Deposit date: | 2013-10-14 | Release date: | 2013-11-06 | Last modified: | 2014-07-02 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors. ACS Med Chem Lett, 4, 2013
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7Y9N
| an engineered 5-helix bundle derived from SARS-CoV-2 S2 in complex with HR2P | Descriptor: | SARS-coV-2 S2 subunit, Spike protein S2',5HB-H2 | Authors: | Lu, G.W, Lin, X, Guo, L.Y, Lin, S. | Deposit date: | 2022-06-25 | Release date: | 2022-08-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.885 Å) | Cite: | An engineered 5-helix bundle derived from SARS-CoV-2 S2 pre-binds sarbecoviral spike at both serological- and endosomal-pH to inhibit virus entry. Emerg Microbes Infect, 11, 2022
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7YG3
| Crystal structure of HLA-B*13:01 | Descriptor: | ARG-GLN-ASP-ILE-LEU-ASP-LEU-TRP-ILE, Beta-2-microglobulin, MHC class I antigen | Authors: | Wang, H.S, Ouyang, S.Y. | Deposit date: | 2022-07-11 | Release date: | 2023-07-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and structural characteristics of HLA-B*13:01-mediated specific T cells reaction in dapsone-induced drug hypersensitivity. J.Biomed.Sci., 29, 2022
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5CPR
| The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity | Descriptor: | 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine, Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ... | Authors: | Jakob, C.G, Upadhyay, A.K, Sun, C. | Deposit date: | 2015-07-21 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity. Nat. Chem. Biol., 13, 2017
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5HHF
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5IIS
| Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl-amide scaffold | Descriptor: | 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase pim-1 | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | Deposit date: | 2016-03-01 | Release date: | 2016-04-06 | Last modified: | 2016-05-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design, synthesis and structure activity relationship of potent pan-PIM kinase inhibitors derived from the pyridyl carboxamide scaffold. Bioorg.Med.Chem.Lett., 26, 2016
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7XS0
| Trimer structure of HtrA from Helicobacter pylori bound with a tripeptide | Descriptor: | Periplasmic serine endoprotease DegP-like, UNK-UNK-UNK | Authors: | Cui, L, Liu, W. | Deposit date: | 2022-05-12 | Release date: | 2023-05-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structures and solution conformations of HtrA from Helicobacter pylori reveal pH-dependent oligomeric conversion and conformational rearrangements. Int.J.Biol.Macromol., 243, 2023
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