4S0N
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![BU of 4s0n by Molmil](/molmil-images/mine/4s0n) | Crystal Structure of HLTF HIRAN Domain bound to DNA | Descriptor: | 5'-D(*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3', GLYCEROL, Helicase-like transcription factor, ... | Authors: | Chavez, D.A, Eichman, B.F. | Deposit date: | 2015-01-02 | Release date: | 2015-05-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | HLTF's Ancient HIRAN Domain Binds 3' DNA Ends to Drive Replication Fork Reversal. Mol.Cell, 58, 2015
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4TNY
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![BU of 4tny by Molmil](/molmil-images/mine/4tny) | Structural basis of cellular dNTP regulation, SAMHD1-dGTP-dATP-dGTP complex | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | Authors: | Ji, X, Tang, C, Zhao, Q, Wang, W, Xiong, Y. | Deposit date: | 2014-06-05 | Release date: | 2014-10-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of cellular dNTP regulation by SAMHD1. Proc.Natl.Acad.Sci.USA, 111, 2014
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7UXM
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![BU of 7uxm by Molmil](/molmil-images/mine/7uxm) | Structure of PPIA in complex with FP29092, a Helicon Polypeptide | Descriptor: | 1,2-ETHANEDIOL, AMINO GROUP, FP29092, ... | Authors: | Li, K, Agarwal, S, Tokareva, O, Thomson, T, Wahl, S, Verdine, G, McGee, J. | Deposit date: | 2022-05-05 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries. Proc.Natl.Acad.Sci.USA, 119, 2022
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7UXJ
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![BU of 7uxj by Molmil](/molmil-images/mine/7uxj) | Structure of PPIA in complex with FP29102, a Helicon Polypeptide | Descriptor: | AMINO GROUP, FP29102, N,N'-(1,4-phenylene)diacetamide, ... | Authors: | Li, K, Agarwal, S, Tokareva, O, Thomson, T, Wahl, S, Verdine, G, McGee, J. | Deposit date: | 2022-05-05 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries. Proc.Natl.Acad.Sci.USA, 119, 2022
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5WHF
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![BU of 5whf by Molmil](/molmil-images/mine/5whf) | |
7UXN
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![BU of 7uxn by Molmil](/molmil-images/mine/7uxn) | Structure of PPIA in complex with FP29103, a Helicon Polypeptide | Descriptor: | FP29103, N,N'-(1,4-phenylene)diacetamide, Peptidyl-prolyl cis-trans isomerase A | Authors: | Li, K, Agarwal, S, Tokareva, O, Thomson, T, Tattersfield, H, Wahl, S, Verdine, G, McGee, J. | Deposit date: | 2022-05-05 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | De novo mapping of alpha-helix recognition sites on protein surfaces using unbiased libraries. Proc.Natl.Acad.Sci.USA, 119, 2022
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7UPN
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![BU of 7upn by Molmil](/molmil-images/mine/7upn) | |
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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![BU of 6dqd by Molmil](/molmil-images/mine/6dqd) | |
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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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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8P1V
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![BU of 8p1v by Molmil](/molmil-images/mine/8p1v) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | Deposit date: | 2023-05-12 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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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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8P1W
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![BU of 8p1w by Molmil](/molmil-images/mine/8p1w) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591 | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine, ... | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | Deposit date: | 2023-05-12 | Release date: | 2023-08-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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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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8P4H
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![BU of 8p4h by Molmil](/molmil-images/mine/8p4h) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A | Descriptor: | 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | Deposit date: | 2023-05-21 | Release date: | 2023-08-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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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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8P1T
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![BU of 8p1t by Molmil](/molmil-images/mine/8p1t) | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | Deposit date: | 2023-05-12 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.442 Å) | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett., 94, 2023
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6DQ5
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![BU of 6dq5 by Molmil](/molmil-images/mine/6dq5) | |
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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6DQE
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![BU of 6dqe by Molmil](/molmil-images/mine/6dqe) | |
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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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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7UTJ
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![BU of 7utj by Molmil](/molmil-images/mine/7utj) | Cryogenic electron microscopy 3D map of F-actin bound by human dimeric alpha-catenin | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | Authors: | Rangarajan, E.S, Smith, E.W, Izard, T. | Deposit date: | 2022-04-27 | Release date: | 2023-03-08 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (2.77 Å) | Cite: | Distinct inter-domain interactions of dimeric versus monomeric alpha-catenin link cell junctions to filaments. Commun Biol, 6, 2023
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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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