5JXU
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![BU of 5jxu by Molmil](/molmil-images/mine/5jxu) | Structural basis for the catalytic activity of Thermomonospora curvata heme-containing DyP-type peroxidase. | Descriptor: | Dyp-type peroxidase family, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ramyar, K.X, Carlson, E.A, Li, P, Geisbrecht, B.V. | Deposit date: | 2016-05-13 | Release date: | 2016-10-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.751 Å) | Cite: | Identification of Surface-Exposed Protein Radicals and A Substrate Oxidation Site in A-Class Dye-Decolorizing Peroxidase from Thermomonospora curvata. ACS Catal, 6, 2016
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8D6D
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![BU of 8d6d by Molmil](/molmil-images/mine/8d6d) | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | Descriptor: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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5K05
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![BU of 5k05 by Molmil](/molmil-images/mine/5k05) | Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole | Descriptor: | 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0F
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![BU of 5k0f by Molmil](/molmil-images/mine/5k0f) | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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8D6F
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![BU of 8d6f by Molmil](/molmil-images/mine/8d6f) | Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | Descriptor: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, SULFATE ION | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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8D6C
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![BU of 8d6c by Molmil](/molmil-images/mine/8d6c) | Crystal Structure of Human Myt1 Kinase domain Bounded with compound 28 | Descriptor: | (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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5K2I
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6PT2
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![BU of 6pt2 by Molmil](/molmil-images/mine/6pt2) | Crystal structure of the active delta opioid receptor in complex with the peptide agonist KGCHM07 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, Delta opioid receptor, ... | Authors: | Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C. | Deposit date: | 2019-07-14 | Release date: | 2019-12-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists. Sci Adv, 5, 2019
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5YKO
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6Q7U
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6OQI
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![BU of 6oqi by Molmil](/molmil-images/mine/6oqi) | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Murray, J.M. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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5Y4C
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![BU of 5y4c by Molmil](/molmil-images/mine/5y4c) | Crystal structure of EfeO-like protein Algp7 in complex with a metal ion | Descriptor: | Alginate-binding protein, COPPER (II) ION, GLYCEROL | Authors: | Temtrirath, K, Maruyama, Y, Mikami, B, Murata, K, Hashimoto, W. | Deposit date: | 2017-08-03 | Release date: | 2017-10-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Binding mode of metal ions to the bacterial iron import protein EfeO Biochem. Biophys. Res. Commun., 493, 2017
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7BQY
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![BU of 7bqy by Molmil](/molmil-images/mine/7bqy) | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | Deposit date: | 2020-03-26 | Release date: | 2020-04-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. Nature, 582, 2020
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2IGA
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![BU of 2iga by Molmil](/molmil-images/mine/2iga) | Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations. | Descriptor: | (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE, 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED, ... | Authors: | Kovaleva, E.G, Lipscomb, J.D. | Deposit date: | 2006-09-22 | Release date: | 2007-04-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structures of Fe2+ dioxygenase superoxo, alkylperoxo, and bound product intermediates Science, 316, 2007
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6O4D
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![BU of 6o4d by Molmil](/molmil-images/mine/6o4d) | Structure of ALDH7A1 mutant W175A complexed with L-pipecolic acid | Descriptor: | 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde dehydrogenase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Tanner, J.J, Korasick, D.A, Laciak, A.R. | Deposit date: | 2019-02-28 | Release date: | 2019-07-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structural and biochemical consequences of pyridoxine-dependent epilepsy mutations that target the aldehyde binding site of aldehyde dehydrogenase ALDH7A1. Febs J., 287, 2020
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6OGE
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![BU of 6oge by Molmil](/molmil-images/mine/6oge) | Cryo-EM structure of Her2 extracellular domain-Trastuzumab Fab-Pertuzumab Fab complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Pertuzumab FAB HEAVY CHAIN, Pertuzumab FAB LIGHT CHAIN, ... | Authors: | Hao, Y, Yu, X, Bai, Y, Huang, X. | Deposit date: | 2019-04-02 | Release date: | 2019-05-15 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.36 Å) | Cite: | Cryo-EM Structure of HER2-trastuzumab-pertuzumab complex. Plos One, 14, 2019
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5K1G
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![BU of 5k1g by Molmil](/molmil-images/mine/5k1g) | Crystal structure of reduced Prx3 from Vibrio vulnificus | Descriptor: | 1-Cys peroxiredoxin | Authors: | Ahn, J, Ha, N.-C. | Deposit date: | 2016-05-18 | Release date: | 2017-05-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Crystal structure of peroxiredoxin 3 fromVibrio vulnificusand its implications for scavenging peroxides and nitric oxide. IUCrJ, 5, 2018
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7BT5
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![BU of 7bt5 by Molmil](/molmil-images/mine/7bt5) | Crystal structure of plasmodium LysRS complexing with an antitumor compound | Descriptor: | LYSINE, Lysine--tRNA ligase, N4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine | Authors: | Zhou, J, Wang, J, Fang, P. | Deposit date: | 2020-03-31 | Release date: | 2020-09-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Inhibition of Plasmodium falciparum Lysyl-tRNA synthetase via an anaplastic lymphoma kinase inhibitor. Nucleic Acids Res., 48, 2020
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8DC1
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2J2S
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![BU of 2j2s by Molmil](/molmil-images/mine/2j2s) | Solution structure of the nonmethyl-CpG-binding CXXC domain of the leukaemia-associated MLL histone methyltransferase | Descriptor: | ZINC FINGER PROTEIN HRX, ZINC ION | Authors: | Allen, M.D, Grummitt, C.G, Hilcenko, C, Young-Min, S, Tonkin, L.M, Johnson, C.M, Bycroft, M, Warren, A.J. | Deposit date: | 2006-08-17 | Release date: | 2006-08-21 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Nonmethyl-Cpg-Binding Cxxc Domain of the Leukaemia-Associated Mll Histone Methyltransferase Embo J., 25, 2006
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5NNC
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![BU of 5nnc by Molmil](/molmil-images/mine/5nnc) | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) | Descriptor: | Bromodomain-containing protein 4, Histone H3 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2017-04-08 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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5NNG
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![BU of 5nng by Molmil](/molmil-images/mine/5nng) | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SRPK1 peptide (K585ac) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, VAG(ALY)YS(ALY)EFFY | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2017-04-08 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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5YE4
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![BU of 5ye4 by Molmil](/molmil-images/mine/5ye4) | Crystal structure of the complex of di-acetylated histone H4 and 1A9D7 Fab fragment | Descriptor: | 1A9D7 L chain, 1A9D7 VH CH1 chain, ZINC ION, ... | Authors: | Matsuda, T, Ito, T, Wakamori, M, Umehara, T. | Deposit date: | 2017-09-15 | Release date: | 2018-08-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.799 Å) | Cite: | JQ1 affects BRD2-dependent and independent transcription regulation without disrupting H4-hyperacetylated chromatin states. Epigenetics, 13, 2018
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6Q6L
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![BU of 6q6l by Molmil](/molmil-images/mine/6q6l) | Crystal structure of recombinant human beta-glucocerebrosidase in complex with adamantyl-cyclophellitol inhibitor (ME656) | Descriptor: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2018-12-11 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish. J.Am.Chem.Soc., 141, 2019
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5K5X
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![BU of 5k5x by Molmil](/molmil-images/mine/5k5x) | Crystal structure of human PDGFRA | Descriptor: | Platelet-derived growth factor receptor alpha, SULFATE ION | Authors: | Yan, X.E, Liang, L, Yun, C.H. | Deposit date: | 2016-05-24 | Release date: | 2016-08-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.168 Å) | Cite: | Structural and biochemical studies of the PDGFRA kinase domain Biochem.Biophys.Res.Commun., 477, 2016
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