5Z1R
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![BU of 5z1r by Molmil](/molmil-images/mine/5z1r) | Crystal Structure Analysis of the BRD4 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | Deposit date: | 2017-12-28 | Release date: | 2019-01-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer. Acs Med.Chem.Lett., 9, 2018
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7FQY
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![BU of 7fqy by Molmil](/molmil-images/mine/7fqy) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000278a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | Deposit date: | 2022-10-19 | Release date: | 2022-11-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife, 12, 2023
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6QQM
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![BU of 6qqm by Molmil](/molmil-images/mine/6qqm) | Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Putative carbonic anhydrase, ... | Authors: | Ferraroni, M, Angeli, A, Supuran, C.T. | Deposit date: | 2019-02-18 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides. J.Med.Chem., 64, 2021
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6E4F
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![BU of 6e4f by Molmil](/molmil-images/mine/6e4f) | Crystal structure of ARQ 531 in complex with the kinase domain of BTK | Descriptor: | 1,2-ETHANEDIOL, 1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol, IMIDAZOLE, ... | Authors: | Eathiraj, S. | Deposit date: | 2018-07-17 | Release date: | 2018-09-05 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation. Cancer Discov, 8, 2018
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5ZSX
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![BU of 5zsx by Molmil](/molmil-images/mine/5zsx) | Catechol 2,3-dioxygenase with 3-fluorocatechol from Diaphorobacter sp DS2 | Descriptor: | 1,2-ETHANEDIOL, 3-FLUOROBENZENE-1,2-DIOL, CALCIUM ION, ... | Authors: | Mishra, K, Arya, C.K, Subramanian, R, Ramanathan, G. | Deposit date: | 2018-04-30 | Release date: | 2019-06-12 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Catechol 2,3-dioxygenase with 3-fluorocatechol from Diaphorobacter sp DS2. To Be Published
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7FS3
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![BU of 7fs3 by Molmil](/molmil-images/mine/7fs3) | Structure of liver pyruvate kinase in complex with allosteric modulator 15 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.655 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FSA
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![BU of 7fsa by Molmil](/molmil-images/mine/7fsa) | Structure of liver pyruvate kinase in complex with allosteric modulator 24 | Descriptor: | (1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.909 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FRV
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![BU of 7frv by Molmil](/molmil-images/mine/7frv) | Structure of liver pyruvate kinase in complex with allosteric modulator 3 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4,4'-sulfonyldi(benzene-1,2-diol), MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.004 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS1
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![BU of 7fs1 by Molmil](/molmil-images/mine/7fs1) | Structure of liver pyruvate kinase in complex with allosteric modulator 11 | Descriptor: | (1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.863 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS5
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![BU of 7fs5 by Molmil](/molmil-images/mine/7fs5) | Structure of liver pyruvate kinase in complex with allosteric modulator 17 | Descriptor: | (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.182 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS6
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![BU of 7fs6 by Molmil](/molmil-images/mine/7fs6) | Structure of liver pyruvate kinase in complex with allosteric modulator 18 | Descriptor: | (10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.241 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FSB
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![BU of 7fsb by Molmil](/molmil-images/mine/7fsb) | Structure of liver pyruvate kinase in complex with allosteric modulator 41 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.495 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS4
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![BU of 7fs4 by Molmil](/molmil-images/mine/7fs4) | Structure of liver pyruvate kinase in complex with allosteric modulator 16 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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7FS2
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![BU of 7fs2 by Molmil](/molmil-images/mine/7fs2) | Structure of liver pyruvate kinase in complex with allosteric modulator 13 | Descriptor: | (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Nilsson, O, Brear, P, Nain-Perez, A, Grotli, M, Hyvonen, M. | Deposit date: | 2022-12-18 | Release date: | 2023-04-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.374 Å) | Cite: | Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem., 250, 2023
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8FY2
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![BU of 8fy2 by Molmil](/molmil-images/mine/8fy2) | E3:PROTAC:target ternary complex structure (VCB/WH244/BCL-2) | Descriptor: | Apoptosis regulator Bcl-2, Elongin-B, Elongin-C, ... | Authors: | Nayak, D, Lv, D, Yuan, Y, Zhang, P, Hu, W, Ruben, E, Lv, Z, Sung, P, Hromas, R, Zheng, G, Zhou, D, Olsen, S.K. | Deposit date: | 2023-01-25 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Development and crystal structures of a potent second-generation dual degrader of BCL-2 and BCL-xL. Nat Commun, 15, 2024
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8FY0
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![BU of 8fy0 by Molmil](/molmil-images/mine/8fy0) | E3:PROTAC:target ternary complex structure (VCB/753b/BCL-xL) | Descriptor: | Bcl-2-like protein 1, CACODYLIC ACID, Elongin-B, ... | Authors: | Olsen, S.K, Nayak, D, Lv, D, Yuan, Y, Zhang, P, Hu, W, Lv, Z, Sung, P, Hromas, R, Zheng, G, Zhou, D. | Deposit date: | 2023-01-25 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Development and crystal structures of a potent second-generation dual degrader of BCL-2 and BCL-xL. Nat Commun, 15, 2024
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8FY1
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![BU of 8fy1 by Molmil](/molmil-images/mine/8fy1) | E3:PROTAC:target ternary complex structure (VCB/753b/BCL-2) | Descriptor: | Apoptosis regulator Bcl-2, Elongin-B, Elongin-C, ... | Authors: | Nayak, D, Lv, D, Yuan, Y, Zhang, P, Hu, W, Lv, Z, Sung, P, Hromas, R, Zheng, G, Zhou, D, Olsen, S.K. | Deposit date: | 2023-01-25 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Development and crystal structures of a potent second-generation dual degrader of BCL-2 and BCL-xL. Nat Commun, 15, 2024
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7FZZ
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![BU of 7fzz by Molmil](/molmil-images/mine/7fzz) | Crystal Structure of human FABP4 in complex with 3-[(2,4-dichloro-5-methylphenyl)sulfonylamino]thiophene-2-carboxamide | Descriptor: | 3-[(2,4-dichloro-5-methylbenzene-1-sulfonyl)amino]thiophene-2-carboxamide, FORMIC ACID, Fatty acid-binding protein, ... | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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6ELP
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![BU of 6elp by Molmil](/molmil-images/mine/6elp) | |
6E97
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![BU of 6e97 by Molmil](/molmil-images/mine/6e97) | |
8GVJ
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![BU of 8gvj by Molmil](/molmil-images/mine/8gvj) | Crystal structure of cMET kinase domain bound by D6808 | Descriptor: | (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione, Hepatocyte growth factor receptor | Authors: | Chen, Y.H, Qu, L.Z. | Deposit date: | 2022-09-15 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment. J.Med.Chem., 65, 2022
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8GWA
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![BU of 8gwa by Molmil](/molmil-images/mine/8gwa) | Structure of the intact photosynthetic light-harvesting antenna-reaction center complex from a green sulfur bacterium | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene, ... | Authors: | Chen, J.H, Zhang, X. | Deposit date: | 2022-09-16 | Release date: | 2022-11-23 | Last modified: | 2023-02-15 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-electron microscopy structure of the intact photosynthetic light-harvesting antenna-reaction center complex from a green sulfur bacterium. J Integr Plant Biol, 65, 2023
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6CEO
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![BU of 6ceo by Molmil](/molmil-images/mine/6ceo) | |
6CGF
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![BU of 6cgf by Molmil](/molmil-images/mine/6cgf) | Crystal structure of HIV-1 Y188L mutant reverse transcriptase in complex with non-nucleoside inhibitor K-5a2 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide, MAGNESIUM ION, ... | Authors: | Yang, Y, Nguyen, L.A, Smithline, Z.B, Steitz, T.A. | Deposit date: | 2018-02-20 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural basis for potent and broad inhibition of HIV-1 RT by thiophene[3,2-d]pyrimidine non-nucleoside inhibitors. Elife, 7, 2018
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6ZRD
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![BU of 6zrd by Molmil](/molmil-images/mine/6zrd) | |