8G9P
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![BU of 8g9p by Molmil](/molmil-images/mine/8g9p) | Tricomplex of RMC-4998, KRAS G12C, and CypA | Descriptor: | (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | Deposit date: | 2023-02-21 | Release date: | 2023-08-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS. Science, 381, 2023
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6DQ9
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![BU of 6dq9 by Molmil](/molmil-images/mine/6dq9) | Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.748 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQD
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6DW3
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![BU of 6dw3 by Molmil](/molmil-images/mine/6dw3) | SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DWS
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![BU of 6dws by Molmil](/molmil-images/mine/6dws) | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Descriptor: | 8-{[(2-chlorophenyl)methyl]amino}adenosine, Endoplasmic reticulum chaperone BiP, MAGNESIUM ION | Authors: | Chen, Y, Antoshchenko, T, Smil, D, Zepeda, C, Huang, Y, Park, H.W. | Deposit date: | 2018-06-27 | Release date: | 2019-07-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol To Be Published
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6DL2
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![BU of 6dl2 by Molmil](/molmil-images/mine/6dl2) | BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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6DJC
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![BU of 6djc by Molmil](/molmil-images/mine/6djc) | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS645 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | Authors: | Ren, C, Zhou, M.M. | Deposit date: | 2018-05-25 | Release date: | 2018-07-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DQ5
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6DQE
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8GYC
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![BU of 8gyc by Molmil](/molmil-images/mine/8gyc) | Annexin A5 protein dimer mutant | Descriptor: | Annexin A5, CALCIUM ION | Authors: | Hua, Z.C, Tang, W. | Deposit date: | 2022-09-22 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | structure dissection of the membrane aggregation mechanism induced by Annexin A5 mutation To Be Published
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7YL2
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![BU of 7yl2 by Molmil](/molmil-images/mine/7yl2) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y07004 | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide, ... | Authors: | Huang, Y, Wei, A, Dong, R, Xu, H, Zhang, C, Chen, Z, Li, J, Wu, X, Zhang, Y, Xu, Y. | Deposit date: | 2022-07-25 | Release date: | 2023-07-26 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y07004 To Be Published
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6DW5
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![BU of 6dw5 by Molmil](/molmil-images/mine/6dw5) | SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate), Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Knecht, K.M, Buzovetsky, O, Schneider, C, Thomas, D, Srikanth, V, Kaderali, L, Tofoleanu, F, Reiss, K, Ferreiros, N, Geisslinger, G, Batista, V.S, Ji, X, Cinatl, J, Keppler, O.T, Xiong, Y. | Deposit date: | 2018-06-26 | Release date: | 2018-10-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DG1
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7Y5K
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![BU of 7y5k by Molmil](/molmil-images/mine/7y5k) | Crystal structure of human CAF-1 core complex in spacegroup C2221 | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, GLYCEROL, ... | Authors: | Liu, C.P, Wang, M.Z, Xu, R.M. | Deposit date: | 2022-06-17 | Release date: | 2023-08-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.48 Å) | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1. Science, 381, 2023
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7Y5O
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![BU of 7y5o by Molmil](/molmil-images/mine/7y5o) | Crystal structure of human CAF-1 core complex in spacegroup P21 | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, GLYCEROL, ... | Authors: | Liu, C.P, Wang, M.Z, Xu, R.M. | Deposit date: | 2022-06-17 | Release date: | 2023-08-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.57 Å) | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1. Science, 381, 2023
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6DY7
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![BU of 6dy7 by Molmil](/molmil-images/mine/6dy7) | WDR5 in complex with a WIN site inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine, SULFATE ION, ... | Authors: | Phan, J, Wang, F, Fesik, S.W. | Deposit date: | 2018-07-01 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity. Cell Rep, 26, 2019
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7Y5L
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![BU of 7y5l by Molmil](/molmil-images/mine/7y5l) | Crystal structure of human CAF-1 core complex in spacegroup C2 | Descriptor: | Chromatin assembly factor 1 subunit A, Chromatin assembly factor 1 subunit B, GLYCEROL, ... | Authors: | Liu, C.P, Wang, M.Z, Xu, R.M. | Deposit date: | 2022-06-17 | Release date: | 2023-08-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.42 Å) | Cite: | Structural insights into histone binding and nucleosome assembly by chromatin assembly factor-1. Science, 381, 2023
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6E1Y
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6DYA
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![BU of 6dya by Molmil](/molmil-images/mine/6dya) | WDR5 in complex with a WIN site inhibitor | Descriptor: | DIMETHYL SULFOXIDE, N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide, SULFATE ION, ... | Authors: | Phan, J, Wang, F, Fesik, S.W. | Deposit date: | 2018-07-01 | Release date: | 2019-03-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Displacement of WDR5 from Chromatin by a WIN Site Inhibitor with Picomolar Affinity. Cell Rep, 26, 2019
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6E4A
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![BU of 6e4a by Molmil](/molmil-images/mine/6e4a) | Crystal structure of human BRD4(1) in complex with CN750 | Descriptor: | 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K. | Deposit date: | 2018-07-17 | Release date: | 2018-09-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery and lead identification of quinazoline-based BRD4 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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6E1Z
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![BU of 6e1z by Molmil](/molmil-images/mine/6e1z) | |
6E2H
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![BU of 6e2h by Molmil](/molmil-images/mine/6e2h) | |
7Z52
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![BU of 7z52 by Molmil](/molmil-images/mine/7z52) | Human NEXT dimer - focused reconstruction of the single MTR4 | Descriptor: | Exosome RNA helicase MTR4, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, RNA (5'-R(P*UP*UP*UP*UP*U)-3'), ... | Authors: | Gerlach, P, Lingaraju, M, Salerno-Kochan, A, Bonneau, F, Basquin, J, Conti, E. | Deposit date: | 2022-03-07 | Release date: | 2022-06-22 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure and regulation of the nuclear exosome targeting complex guides RNA substrates to the exosome. Mol.Cell, 82, 2022
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6E23
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6E22
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![BU of 6e22 by Molmil](/molmil-images/mine/6e22) | |