7D9N
 
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6EJ2
 | | BACE1 compound 28 | | Descriptor: | Beta-secretase 1, compound 28 | | Authors: | Johansson, P. | | Deposit date: | 2017-09-20 | | Release date: | 2018-04-18 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
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7DG4
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 6 | | Descriptor: | 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-10 | | Release date: | 2021-11-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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6LJU
 | | Crystal structure of human FABP4 in complex with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[[3-chloranyl-4-(methylamino)-2-phenyl-phenyl]amino]benzoic acid, Fatty acid-binding protein, ... | | Authors: | Su, H.X, Zhang, X.L, Li, M.J, Xu, Y.C. | | Deposit date: | 2019-12-17 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation.
J.Med.Chem., 63, 2020
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5VDA
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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7LJX
 | | Oxidized rat cytochrome c mutant (K53Q) | | Descriptor: | Cytochrome c, somatic, HEME C, ... | | Authors: | Huttemann, M, Edwards, B.F.P, Brunzelle, J.S, Vaishnav, A. | | Deposit date: | 2021-02-01 | | Release date: | 2021-05-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Lysine 53 Acetylation of Cytochrome c in Prostate Cancer: Warburg Metabolism and Evasion of Apoptosis.
Cells, 10, 2021
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7DRU
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7DH3
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7DH9
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 7 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-13 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.194 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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7DHC
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 10 | | Descriptor: | 4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-13 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.592 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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6L1B
 | | Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-09-28 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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6AG9
 | | Crystal structure of uPA in complex with 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2- carboxamide | | Descriptor: | 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide, SULFATE ION, Urokinase-type plasminogen activator | | Authors: | Buckley, B, Jiang, L.G, Majed, H, Huang, M.D, Kelso, M, Ranson, M. | | Deposit date: | 2018-08-09 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | uPA-HMA
To Be Published
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7DHH
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 19 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 2, [9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-14 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.486 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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6L22
 | | Crystal structure of CK2a1 H115Y with hematein | | Descriptor: | (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein kinase II subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-10-02 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.12318087 Å) | | Cite: | Structural insights for producing CK2 alpha 1-specific inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6CIW
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7DHN
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 20 | | Descriptor: | 7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-16 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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6CPF
 | | Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP in an active conformation | | Descriptor: | Aurora kinase A, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Otten, R, Zorba, A, Padua, R.A.P, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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5VEA
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7DHK
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 13 | | Descriptor: | 2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-16 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.341 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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5VED
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7DHV
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 8 | | Descriptor: | 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-17 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.679 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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6CQF
 | | Crystal structure of HPK1 in complex an inhibitor G1858 | | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 1, N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine | | Authors: | Wu, P, Lehoux, I, Mortara, K, Franke, Y, Chan, B.K, Wang, W. | | Deposit date: | 2018-03-15 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Structure, 27, 2019
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7DHO
 | | The co-crystal structure of DYRK2 with a small molecule inhibitor 14 | | Descriptor: | 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | Authors: | Wei, T, Xiao, J. | | Deposit date: | 2020-11-16 | | Release date: | 2021-11-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Hruza, A. | | Deposit date: | 2018-03-14 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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6L3U
 | | Human Cx31.3/GJC3 connexin hemichannel in the presence of calcium | | Descriptor: | CALCIUM ION, Gap junction gamma-3 protein, Lauryl Maltose Neopentyl Glycol | | Authors: | Lee, H.J, Jeong, H, Ryu, B, Hyun, J, Woo, J.S. | | Deposit date: | 2019-10-15 | | Release date: | 2020-09-09 | | Last modified: | 2020-10-14 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | Cryo-EM structure of human Cx31.3/GJC3 connexin hemichannel.
Sci Adv, 6, 2020
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