5ZJE
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![BU of 5zje by Molmil](/molmil-images/mine/5zje) | LDHA-mla | Descriptor: | L-lactate dehydrogenase A chain, MALONATE ION | Authors: | Han, C.W, Jang, S.B. | Deposit date: | 2018-03-20 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.929 Å) | Cite: | Machilin A Inhibits Tumor Growth and Macrophage M2 Polarization Through the Reduction of Lactic Acid. Cancers (Basel), 11, 2019
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6G3O
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![BU of 6g3o by Molmil](/molmil-images/mine/6g3o) | Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide | Descriptor: | (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide, CALCIUM ION, Histone deacetylase 2, ... | Authors: | Isabet, T, Aurelly, M, Chantalat, L, Thoreau, E. | Deposit date: | 2018-03-26 | Release date: | 2018-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma. Bioorg. Med. Chem. Lett., 28, 2018
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5Z9K
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![BU of 5z9k by Molmil](/molmil-images/mine/5z9k) | BRD4 Bromodomain 1 with an inhibitor | Descriptor: | 1-ethyl-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4 | Authors: | Xiao, S, Chen, S, Chen, H. | Deposit date: | 2018-02-03 | Release date: | 2019-02-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | BRD4 Bromodomain 1 with an inhibitor To Be Published
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8PXM
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![BU of 8pxm by Molmil](/molmil-images/mine/8pxm) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | Descriptor: | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C.W. | Deposit date: | 2023-07-23 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.378 Å) | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors. Acs Med.Chem.Lett., 14, 2023
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2H68
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![BU of 2h68 by Molmil](/molmil-images/mine/2h68) | Histone H3 recognition and presentation by the WDR5 module of the MLL1 complex | Descriptor: | WD-repeat protein 5 | Authors: | Ruthenburg, A.J, Wang, W.-K, Graybosch, D.M, Li, H, Allis, C.D, Patel, D.J, Verdine, G.L. | Deposit date: | 2006-05-30 | Release date: | 2006-07-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Histone H3 recognition and presentation by the WDR5 module of the MLL1 complex. Nat.Struct.Mol.Biol., 13, 2006
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2H6K
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![BU of 2h6k by Molmil](/molmil-images/mine/2h6k) | Histone H3 recognition and presentation by the WDR5 module of the MLL1 complex | Descriptor: | Histone H3 K4-Me 9-residue peptide, WD-repeat protein 5 | Authors: | Ruthenburg, A.J, Wang, W.-K, Graybosch, D.M, Li, H, Allis, C.D, Patel, D.J, Verdine, G.L. | Deposit date: | 2006-05-31 | Release date: | 2006-07-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Histone H3 recognition and presentation by the WDR5 module of the MLL1 complex. Nat.Struct.Mol.Biol., 13, 2006
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2H0M
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![BU of 2h0m by Molmil](/molmil-images/mine/2h0m) | |
8PXA
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![BU of 8pxa by Molmil](/molmil-images/mine/8pxa) | |
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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6GNK
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![BU of 6gnk by Molmil](/molmil-images/mine/6gnk) | Exoenzyme S from Pseudomonas aeruginosa in complex with human 14-3-3 protein beta, trimeric crystal form bound to Carba-NAD | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 14-3-3 protein beta/alpha, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Karlberg, T, Pinto, A.F, Hornyak, P, Thorsell, A.G, Nareoja, K, Schuler, H. | Deposit date: | 2018-05-31 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | 14-3-3 proteins activate Pseudomonas exotoxins-S and -T by chaperoning a hydrophobic surface. Nat Commun, 9, 2018
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7L9M
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![BU of 7l9m by Molmil](/molmil-images/mine/7l9m) | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-04 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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5ZJF
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![BU of 5zjf by Molmil](/molmil-images/mine/5zjf) | LDHA-MA | Descriptor: | 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole), L-lactate dehydrogenase A chain | Authors: | Han, C.W, Jang, S.B. | Deposit date: | 2018-03-20 | Release date: | 2019-07-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Machilin A Inhibits Tumor Growth and Macrophage M2 Polarization Through the Reduction of Lactic Acid. Cancers (Basel), 11, 2019
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8BFS
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![BU of 8bfs by Molmil](/molmil-images/mine/8bfs) | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 | Descriptor: | 1,2-ETHANEDIOL, 3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine, Calcium/calmodulin-dependent protein kinase type 1D, ... | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-26 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 To Be Published
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5W8H
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![BU of 5w8h by Molmil](/molmil-images/mine/5w8h) | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | Descriptor: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Lukacs, C.M, Dranow, D.M. | Deposit date: | 2017-06-21 | Release date: | 2018-01-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J. Med. Chem., 60, 2017
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8BB2
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![BU of 8bb2 by Molmil](/molmil-images/mine/8bb2) | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) To Be Published
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8BB3
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![BU of 8bb3 by Molmil](/molmil-images/mine/8bb3) | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) To Be Published
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6GJI
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![BU of 6gji by Molmil](/molmil-images/mine/6gji) | Cyclophilin A complexed with the tri-vector ligand 8. | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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8BB5
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![BU of 8bb5 by Molmil](/molmil-images/mine/8bb5) | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with Aryl linker | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol, 30, 2023
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8BB4
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![BU of 8bb4 by Molmil](/molmil-images/mine/8bb4) | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with C3 linker | Descriptor: | Elongin-B, Elongin-C, WD repeat-containing protein 5, ... | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization. Cell Chem Biol, 30, 2023
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8BFM
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![BU of 8bfm by Molmil](/molmil-images/mine/8bfm) | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ331 | Descriptor: | Calcium/calmodulin-dependent protein kinase type 1D, SULFATE ION, pyrazolo[5,1-a]phthalazin-6-amine | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-26 | Release date: | 2022-11-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2) To Be Published
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5WFU
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![BU of 5wfu by Molmil](/molmil-images/mine/5wfu) | |
2KG0
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![BU of 2kg0 by Molmil](/molmil-images/mine/2kg0) | |
7WVK
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![BU of 7wvk by Molmil](/molmil-images/mine/7wvk) | Crystal structure of human WDR5 in complex with compound 19 | Descriptor: | 1,2-ETHANEDIOL, 1-[2,5-bis(chloranyl)phenyl]sulfonylbenzimidazole, GLYCEROL, ... | Authors: | Han, Q.L, Zhang, X.L, Wang, L, Ren, P.X, Cao, Y, Li, K, Bai, F. | Deposit date: | 2022-02-10 | Release date: | 2022-10-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery, evaluation and mechanism study of WDR5-targeted small molecular inhibitors for neuroblastoma. Acta Pharmacol.Sin., 44, 2023
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7WTX
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![BU of 7wtx by Molmil](/molmil-images/mine/7wtx) | Cryo-EM structure of a human pre-40S ribosomal subunit - State RRP12-B1 | Descriptor: | 18S rRNA, 40S ribosomal protein S11, 40S ribosomal protein S12, ... | Authors: | Cheng, J, Lau, B, Thoms, M, Ameismeier, M, Berninghausen, O, Hurt, E, Beckmann, R. | Deposit date: | 2022-02-05 | Release date: | 2022-10-19 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | The nucleoplasmic phase of pre-40S formation prior to nuclear export. Nucleic Acids Res., 50, 2022
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6GJM
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![BU of 6gjm by Molmil](/molmil-images/mine/6gjm) | Cyclophilin A complexed with tri-vector ligand 4. | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | Deposit date: | 2018-05-16 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.354 Å) | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci, 10, 2019
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