8RRQ
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![BU of 8rrq by Molmil](/molmil-images/mine/8rrq) | Crystal structure of human SYK in complex with compound 24 | Descriptor: | GLYCEROL, N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide, Tyrosine-protein kinase SYK | Authors: | Canevari, G. | Deposit date: | 2024-01-23 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors. Eur.J.Med.Chem., 270, 2024
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8SJK
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![BU of 8sjk by Molmil](/molmil-images/mine/8sjk) | Pembrolizumab Caffeine crystal | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY HEAVY CHAIN, ANTIBODY LIGHT CHAIN, ... | Authors: | Larpent, P, Codan, L, Bothe, J.R, Stueber, D, Reichert, P, Fischmann, T, Su, Y, Pabit, S, Gupta, S, Iuzzolino, L, Cote, A. | Deposit date: | 2023-04-18 | Release date: | 2024-04-24 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Small-Angle X-ray Scattering as a Powerful Tool for Phase and Crystallinity Assessment of Monoclonal Antibody Crystallites in Support of Batch Crystallization. Mol Pharm., 21, 2024
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8RRZ
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![BU of 8rrz by Molmil](/molmil-images/mine/8rrz) | Crystal structure of SYK kinase in complex with compound 1 | Descriptor: | GLYCEROL, N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide, Tyrosine-protein kinase SYK | Authors: | Canevari, G. | Deposit date: | 2024-01-24 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors. Eur.J.Med.Chem., 270, 2024
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6W4R
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![BU of 6w4r by Molmil](/molmil-images/mine/6w4r) | Structure of Tdp1 catalytic domain in complex with inhibitor XZ633p | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid, ... | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | Deposit date: | 2020-03-11 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.819 Å) | Cite: | Tdp1 catalytic domain To Be Published
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6W7L
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![BU of 6w7l by Molmil](/molmil-images/mine/6w7l) | Structure of Tdp1 catalytic domain in complex with inhibitor XZ632p | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | Deposit date: | 2020-03-19 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.856 Å) | Cite: | Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites Chemical Science, 12, 2021
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6W7K
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![BU of 6w7k by Molmil](/molmil-images/mine/6w7k) | Structure of Tdp1 catalytic domain in complex with inhibitor XZ634p | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | Deposit date: | 2020-03-19 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites Chemical Science, 12, 2021
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8DOZ
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6W4N
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![BU of 6w4n by Molmil](/molmil-images/mine/6w4n) | |
6W7J
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![BU of 6w7j by Molmil](/molmil-images/mine/6w7j) | Structure of Tdp1 catalytic domain in complex with inhibitor XZ635p | Descriptor: | 1,2-ETHANEDIOL, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | Deposit date: | 2020-03-19 | Release date: | 2021-03-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | Tdp1 catalytic domain To Be Published
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6WBT
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![BU of 6wbt by Molmil](/molmil-images/mine/6wbt) | 2.52 Angstrom Resolution Crystal Structure of 6-phospho-alpha-glucosidase from Gut Microorganisms in Complex with NAD and Glucose-6-phosphate | Descriptor: | 1,2-ETHANEDIOL, 6-O-phosphono-alpha-D-glucopyranose, MANGANESE (II) ION, ... | Authors: | Wu, R, Kim, Y, Endres, M, Joachimiak, J. | Deposit date: | 2020-03-27 | Release date: | 2021-03-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | 2.52 Angstrom Resolution Crystal Structure of 6-phospho-alpha-glucosidase from Gut Microorganisms in Complex with NAD and Glucose-6-phosphate To Be Published
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7U2K
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![BU of 7u2k by Molmil](/molmil-images/mine/7u2k) | C6-guano bound Mu Opioid Receptor-Gi Protein Complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | Authors: | Wang, H, Kobilka, B. | Deposit date: | 2022-02-24 | Release date: | 2022-12-07 | Last modified: | 2023-02-08 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure-based design of bitopic ligands for the μ-opioid receptor. Nature, 613, 2023
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8GKF
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7U20
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![BU of 7u20 by Molmil](/molmil-images/mine/7u20) | Crystal structure of human METTL1 and WDR4 complex | Descriptor: | SULFATE ION, tRNA (guanine-N(7)-)-methyltransferase, tRNA (guanine-N(7)-)-methyltransferase non-catalytic subunit WDR4 | Authors: | Li, J, Nowak, R.P, Fischer, E.S, Gregory, R. | Deposit date: | 2022-02-22 | Release date: | 2022-12-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis of regulated m 7 G tRNA modification by METTL1-WDR4. Nature, 613, 2023
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8GKV
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![BU of 8gkv by Molmil](/molmil-images/mine/8gkv) | Crystal structure of anti-adaptor IraP that regulates RpoS proteolysis | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Shaw, G.X, Gan, J, Suburaman, P, Battesti, A, Zhou, Y.N, Wickner, S, Gottesman, S, Ji, X. | Deposit date: | 2023-03-20 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.351 Å) | Cite: | Structural and functional study of anti-adaptor IraP-mediated regulation of RpoS proteolysis to be published
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6W9E
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![BU of 6w9e by Molmil](/molmil-images/mine/6w9e) | Crystal Structure of Human CDK9/cyclinT1 in complex with MC180295 | Descriptor: | (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone, Cyclin-T1, ... | Authors: | Zhang, P, Wu, J. | Deposit date: | 2020-03-22 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Comparative Modeling of CDK9 Inhibitors to Explore Selectivity and Structure-Activity Relationships To Be Published
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6VXW
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![BU of 6vxw by Molmil](/molmil-images/mine/6vxw) | |
6WA4
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![BU of 6wa4 by Molmil](/molmil-images/mine/6wa4) | Solution NMR structure of the unmyristoylated feline immunodeficiency virus matrix protein | Descriptor: | Matrix protein | Authors: | Brown, J.B, Summers, H.R, Brown, L.A, Marchant, J, Canova, P.N, O'Hern, C.T, Abbott, S.T, Nyaunu, C, Maxwell, S, Johnson, T, Moser, M.B, Carter, H, Ablan, S, Freed, E.O, Summers, M.F. | Deposit date: | 2020-03-24 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and Mechanistic Studies of the Rare Myristoylation Signal of the Feline Immunodeficiency Virus. J.Mol.Biol., 432, 2020
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6W9N
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6WA5
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![BU of 6wa5 by Molmil](/molmil-images/mine/6wa5) | Solution NMR Structure of the G4L/Q5K/G6S (NOS) Unmyristoylated Feline Immunodeficiency Virus Matrix Protein | Descriptor: | Matrix protein | Authors: | Brown, J.B, Summers, H.R, Brown, L.A, Marchant, J, Canova, P.N, O'Hern, C.T, Abbott, S.T, Nyaunu, C, Maxwell, S, Johnson, T, Moser, M.B, Ablan, S.A, Carter, H, Freed, E.O, Summers, M.F. | Deposit date: | 2020-03-24 | Release date: | 2020-07-22 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural and Mechanistic Studies of the Rare Myristoylation Signal of the Feline Immunodeficiency Virus. J.Mol.Biol., 432, 2020
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8E2C
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![BU of 8e2c by Molmil](/molmil-images/mine/8e2c) | |
6VK2
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![BU of 6vk2 by Molmil](/molmil-images/mine/6vk2) | |
6WCK
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![BU of 6wck by Molmil](/molmil-images/mine/6wck) | KRAS G-quadruplex G16T mutant with Bromo Uracil replacing T8 and T16. | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*CP*GP*GP*(BRU)P*GP*TP*GP*GP*GP*AP*AP*(BRU)P*AP*GP*GP*GP*AP*A)-3'), POTASSIUM ION | Authors: | Schmidberger, J.W, Ou, A, Smith, N.M, Iyer, K.S, Bond, C.S. | Deposit date: | 2020-03-30 | Release date: | 2020-04-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | High resolution crystal structure of a KRAS promoter G-quadruplex reveals a dimer with extensive poly-A pi-stacking interactions for small-molecule recognition. Nucleic Acids Res., 48, 2020
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6WGH
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8S45
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![BU of 8s45 by Molmil](/molmil-images/mine/8s45) | CdaA-E05 complex | Descriptor: | (1~{R},2~{S},3~{S},4~{R},5~{S})-2-azanyl-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol, Diadenylate cyclase | Authors: | Neumann, P, Ficner, R. | Deposit date: | 2024-02-21 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | CdaA-E05 complex To Be Published
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7TVA
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![BU of 7tva by Molmil](/molmil-images/mine/7tva) | Stat5a Core in complex with AK2292 | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2022-02-04 | Release date: | 2023-02-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.835 Å) | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo. Nat.Chem.Biol., 19, 2023
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