2XO5
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![BU of 2xo5 by Molmil](/molmil-images/mine/2xo5) | RIBONUCLEOTIDE REDUCTASE Y731NH2Y MODIFIED R1 SUBUNIT OF E. COLI | Descriptor: | RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE 1 SUBUNIT ALPHA, RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE 1 SUBUNIT BETA | Authors: | Minnihan, E.C, Seyedsayamdost, M.R, Uhlin, U, Stubbe, J. | Deposit date: | 2010-08-09 | Release date: | 2010-08-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Kinetics of Radical Intermediate Formation and Deoxynucleotide Production in 3-Aminotyrosine- Substituted Escherichia Coli Ribonucleotide Reductases. J.Am.Chem.Soc., 133, 2011
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4ZKT
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2XO4
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![BU of 2xo4 by Molmil](/molmil-images/mine/2xo4) | RIBONUCLEOTIDE REDUCTASE Y730NH2Y MODIFIED R1 SUBUNIT OF E. COLI | Descriptor: | RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE 1 SUBUNIT ALPHA, RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE 1 SUBUNIT BETA | Authors: | Minnihan, E.C, Seyedsayamdost, M.R, Uhlin, U, Stubbe, J. | Deposit date: | 2010-08-09 | Release date: | 2010-08-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Kinetics of Radical Intermediate Formation and Deoxynucleotide Production in 3-Aminotyrosine- Substituted Escherichia Coli Ribonucleotide Reductases. J.Am.Chem.Soc., 133, 2011
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6ODC
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![BU of 6odc by Molmil](/molmil-images/mine/6odc) | Crystal structure of HDAC8 in complex with compound 30 | Descriptor: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6ODA
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![BU of 6oda by Molmil](/molmil-images/mine/6oda) | Crystal structure of HDAC8 in complex with compound 2 | Descriptor: | Histone deacetylase 8, N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide, POTASSIUM ION, ... | Authors: | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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7A53
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![BU of 7a53 by Molmil](/molmil-images/mine/7a53) | Structure of DYRK1A in complex with compound 7 | Descriptor: | (3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Dokurno, P, Surgenor, A.E, Hubbard, R.E. | Deposit date: | 2020-08-20 | Release date: | 2021-06-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B. J.Med.Chem., 64, 2021
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6AR9
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6OXI
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![BU of 6oxi by Molmil](/molmil-images/mine/6oxi) | Dimeric E.coli YoeB bound to Thermus thermophilus 70S post-cleavage (UAA) | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Pavelich, I.J, Hoffer, E.D, Maehigashi, T, Dunham, C.M. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.495 Å) | Cite: | Monomeric YoeB toxin retains RNase activity but adopts an obligate dimeric form for thermal stability. Nucleic Acids Res., 47, 2019
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4Q6D
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![BU of 4q6d by Molmil](/molmil-images/mine/4q6d) | Crystal structure of human carbonic anhydrase isozyme II with 4-[(Z)-azepan-1-yldiazenyl]benzenesulfonamide | Descriptor: | 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-22 | Release date: | 2014-11-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | 4-Amino-substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases. Molecules, 19, 2014
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5F6C
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6OXA
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![BU of 6oxa by Molmil](/molmil-images/mine/6oxa) | Dimeric E.coli YoeB bound to Thermus thermophilus 70S pre-cleavage (AAU) | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Pavelich, I.J, Hoffer, E.D, Maehigashi, T, Dunham, C.M. | Deposit date: | 2019-05-13 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Monomeric YoeB toxin retains RNase activity but adopts an obligate dimeric form for thermal stability. Nucleic Acids Res., 47, 2019
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7AIW
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![BU of 7aiw by Molmil](/molmil-images/mine/7aiw) | Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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6F6U
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![BU of 6f6u by Molmil](/molmil-images/mine/6f6u) | Crystal structure of the PDE4D catalytic domain in complex with GEBR-7b | Descriptor: | 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone, GLYCEROL, MAGNESIUM ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-06 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.828 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8T
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![BU of 6f8t by Molmil](/molmil-images/mine/6f8t) | Crystal structure of the PDE4D catalytic domain in complex with GEBR-4a | Descriptor: | (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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6F8U
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![BU of 6f8u by Molmil](/molmil-images/mine/6f8u) | Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b | Descriptor: | 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ZINC ION, ... | Authors: | Prosdocimi, T, Donini, S, Parisini, E. | Deposit date: | 2017-12-13 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds. Biochemistry, 57, 2018
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8ATZ
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![BU of 8atz by Molmil](/molmil-images/mine/8atz) | Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2). | Descriptor: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-24 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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6F7C
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![BU of 6f7c by Molmil](/molmil-images/mine/6f7c) | TUBULIN-Compound 12 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide, CALCIUM ION, ... | Authors: | Muehlethaler, T, Prota, A.E, Steinmetz, M.O. | Deposit date: | 2017-12-08 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Structural Basis of Colchicine-Site targeting Acylhydrazones active against Multidrug-Resistant Acute Lymphoblastic Leukemia. Iscience, 21, 2019
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1G15
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5FMG
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![BU of 5fmg by Molmil](/molmil-images/mine/5fmg) | Structure and function based design of Plasmodium-selective proteasome inhibitors | Descriptor: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide, BETA3 PROTEASOME SUBUNIT, PUTATIVE, ... | Authors: | Li, H, O'Donoghue, A.J, van der Linden, W.A, Xie, S.C, Yoo, E, Foe, I.T, Tilley, L, Craik, C.S, da Fonseca, P.C.A, Bogyo, M. | Deposit date: | 2015-11-04 | Release date: | 2016-03-02 | Last modified: | 2017-08-23 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structure and Function Based Design of Plasmodium-Selective Proteasome Inhibitors Nature, 530, 2016
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8B20
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![BU of 8b20 by Molmil](/molmil-images/mine/8b20) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1Z
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![BU of 8b1z by Molmil](/molmil-images/mine/8b1z) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1W
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![BU of 8b1w by Molmil](/molmil-images/mine/8b1w) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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5D7J
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![BU of 5d7j by Molmil](/molmil-images/mine/5d7j) | Structure of human MR1-5-OP-RU in complex with human MAIT M33.64(Y95alphaF) TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Keller, A.N, Woolley, R.E, Rossjohn, J. | Deposit date: | 2015-08-14 | Release date: | 2016-01-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Diversity of T Cells Restricted by the MHC Class I-Related Molecule MR1 Facilitates Differential Antigen Recognition. Immunity, 44, 2016
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6QE5
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![BU of 6qe5 by Molmil](/molmil-images/mine/6qe5) | Structure of E.coli RlmJ in complex with the natural cofactor product S-adenosyl-homocysteine (SAH) | Descriptor: | Ribosomal RNA large subunit methyltransferase J, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Oerum, S, Catala, M, Atdjian, C, Brachet, F, Ponchon, L, Barraud, P, Iannazzo, L, Droogmans, L, Braud, E, Etheve-Quelquejeu, M, Tisne, C. | Deposit date: | 2019-01-04 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Bisubstrate analogues as structural tools to investigate m6A methyltransferase active sites. Rna Biol., 16, 2019
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7Q0R
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![BU of 7q0r by Molmil](/molmil-images/mine/7q0r) | Structure of the Candida albicans 80S ribosome in complex with blasticidin s | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0, ... | Authors: | Kolosova, O, Zgadzay, Y, Stetsenko, A, Jenner, L, Guskov, A, Yusupova, G, Yusupov, M. | Deposit date: | 2021-10-16 | Release date: | 2022-05-25 | Last modified: | 2022-06-08 | Method: | ELECTRON MICROSCOPY (2.67 Å) | Cite: | E-site drug specificity of the human pathogen Candida albicans ribosome. Sci Adv, 8, 2022
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