5O3G
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![BU of 5o3g by Molmil](/molmil-images/mine/5o3g) | Human Brd2(BD2) mutant in complex with AL-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide, Bromodomain-containing protein 2 | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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6UBR
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![BU of 6ubr by Molmil](/molmil-images/mine/6ubr) | Crystal structure of D678A GoxA bound to glycine at pH 7.5 | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCINE, MAGNESIUM ION, ... | Authors: | Yukl, E.T, Avalos, D. | Deposit date: | 2019-09-12 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Kinetic and structural evidence that Asp-678 plays multiple roles in catalysis by the quinoprotein glycine oxidase. J.Biol.Chem., 294, 2019
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5O3U
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![BU of 5o3u by Molmil](/molmil-images/mine/5o3u) | Structural characterization of the fast and promiscuous macrocyclase from plant - PCY1-S562A bound to Presegetalin F1 | Descriptor: | Peptide cyclase 1, Putative presegetalin F1 | Authors: | Ludewig, H, Czekster, C.M, Bent, A.F, Naismith, J.H. | Deposit date: | 2017-05-25 | Release date: | 2018-02-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Characterization of the Fast and Promiscuous Macrocyclase from Plant PCY1 Enables the Use of Simple Substrates. ACS Chem. Biol., 13, 2018
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6ZPU
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![BU of 6zpu by Molmil](/molmil-images/mine/6zpu) | Crystal structure of Angiotensin-1 converting enzyme C-domain with inserted symmetry molecule C-terminus. | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Cozier, G.E, Acharya, K.R. | Deposit date: | 2020-07-09 | Release date: | 2020-10-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Angiotensin-converting enzyme open for business: structural insights into the subdomain dynamics. Febs J., 288, 2021
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6TXD
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![BU of 6txd by Molmil](/molmil-images/mine/6txd) | Variant W229D/F290W-12 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | Descriptor: | ACETATE ION, Beta lactamase (GNCA4-12), FORMIC ACID, ... | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | Deposit date: | 2020-01-14 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening. Chem Sci, 11, 2020
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5O4P
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![BU of 5o4p by Molmil](/molmil-images/mine/5o4p) | Crystal structure of AMPylated GRP78 | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE MONOPHOSPHATE, SULFATE ION | Authors: | Yan, Y, Chen, R, Ron, D, Read, R. | Deposit date: | 2017-05-30 | Release date: | 2017-11-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | AMPylation targets the rate-limiting step of BiP's ATPase cycle for its functional inactivation. Elife, 6, 2017
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5NYO
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![BU of 5nyo by Molmil](/molmil-images/mine/5nyo) | Crystal structure of an atypical poplar thioredoxin-like2.1 variant in dimeric form | Descriptor: | SULFATE ION, Thioredoxin-like protein 2.1 | Authors: | Chibani, K, Saul, F.A, Haouz, A, Rouhier, N. | Deposit date: | 2017-05-11 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural snapshots along the reaction mechanism of the atypical poplar thioredoxin-like2.1. FEBS Lett., 592, 2018
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6ZYH
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![BU of 6zyh by Molmil](/molmil-images/mine/6zyh) | |
6UFG
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![BU of 6ufg by Molmil](/molmil-images/mine/6ufg) | Co-crystal structure of M. tuberculosis ileS T-box in complex with tRNA-3'-OH | Descriptor: | MAGNESIUM ION, POTASSIUM ION, RNA (166-MER), ... | Authors: | Battaglia, R.A, Grigg, J.C, Ke, A. | Deposit date: | 2019-09-24 | Release date: | 2019-11-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.929 Å) | Cite: | Structural basis for tRNA decoding and aminoacylation sensing by T-box riboregulators. Nat.Struct.Mol.Biol., 26, 2019
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6ZYS
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![BU of 6zys by Molmil](/molmil-images/mine/6zys) | Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b | Descriptor: | (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2020-08-02 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.87000954 Å) | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases. Chem Sci, 12, 2021
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7A0V
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![BU of 7a0v by Molmil](/molmil-images/mine/7a0v) | Crystal structure of the 5-phosphatase domain of Synaptojanin1 in complex with a nanobody | Descriptor: | GLYCEROL, MAGNESIUM ION, Nanobody 13015, ... | Authors: | Paesmans, J, Galicia, C, Martin, E, Versees, W. | Deposit date: | 2020-08-11 | Release date: | 2020-12-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A structure of substrate-bound Synaptojanin1 provides new insights in its mechanism and the effect of disease mutations. Elife, 9, 2020
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5NSW
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![BU of 5nsw by Molmil](/molmil-images/mine/5nsw) | Xenon for tunnelling analysis of the efflux pump component OprN. | Descriptor: | Multidrug efflux outer membrane protein OprN, NICKEL (II) ION, PALMITIC ACID, ... | Authors: | Phan, G, Prange, T, Enguene Ntsogo, Y.V, Garnier, C, Ducruix, A, Broutin, I. | Deposit date: | 2017-04-27 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Xenon for tunnelling analysis of the efflux pump component OprN. PLoS ONE, 12, 2017
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7A49
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![BU of 7a49 by Molmil](/molmil-images/mine/7a49) | Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine | Descriptor: | 6-bromanyl-5-chloranyl-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha, SULFATE ION | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | Deposit date: | 2020-08-19 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase. Bioorg.Chem., 106, 2021
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6SON
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5NUF
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![BU of 5nuf by Molmil](/molmil-images/mine/5nuf) | Cytosolic Malate Dehydrogenase 1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Young, D, Messens, J, Huang, J, Reichheld, J.-P. | Deposit date: | 2017-04-29 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Self-protection of cytosolic malate dehydrogenase against oxidative stress in Arabidopsis. J. Exp. Bot., 69, 2018
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5O0H
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![BU of 5o0h by Molmil](/molmil-images/mine/5o0h) | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 2-(4-Chloro-3-nitrobenzoyl)benzoic acid (Fragment 6) | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Phosphopantetheine adenylyltransferase | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | Deposit date: | 2017-05-16 | Release date: | 2017-06-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew. J. Mol. Biol., 429, 2017
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6SPW
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![BU of 6spw by Molmil](/molmil-images/mine/6spw) | Structure of protein kinase CK2 catalytic subunit with the CK2beta-competitive bisubstrate inhibitor ARC3140 | Descriptor: | 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid, ARC3140, Casein kinase II subunit alpha, ... | Authors: | Niefind, K, Schnitzler, A. | Deposit date: | 2019-09-03 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Unexpected CK2 beta-antagonistic functionality of bisubstrate inhibitors targeting protein kinase CK2. Bioorg.Chem., 96, 2020
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6SPJ
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![BU of 6spj by Molmil](/molmil-images/mine/6spj) | A4V MUTANT OF HUMAN SOD1 WITH EBSELEN DERIVATIVE 1 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Chantadul, V, Amporndanai, K, Wright, G, Antonyuk, S, Hasnain, S. | Deposit date: | 2019-09-01 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Ebselen as template for stabilization of A4V mutant dimer for motor neuron disease therapy. Commun Biol, 3, 2020
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5O0M
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5NVY
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![BU of 5nvy by Molmil](/molmil-images/mine/5nvy) | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-acetamidopropanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl) pyrrolidine-2-carboxamide (ligand 11) | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Soares, P, Gadd, M.S, Ciulli, A. | Deposit date: | 2017-05-04 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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6SQ7
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![BU of 6sq7 by Molmil](/molmil-images/mine/6sq7) | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-(4-chloro-3-nitrobenzoyl)benzoic acid | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2019-09-03 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. J.Med.Chem., 63, 2020
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5O10
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![BU of 5o10 by Molmil](/molmil-images/mine/5o10) | Y48H mutant of human cytochrome c | Descriptor: | Cytochrome c, HEME C | Authors: | Moreno-Chicano, T, Deacon, O.M, Hough, M.A, Worrall, J.A.R. | Deposit date: | 2017-05-17 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Heightened Dynamics of the Oxidized Y48H Variant of Human Cytochrome c Increases Its Peroxidatic Activity. Biochemistry, 56, 2017
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7A8X
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![BU of 7a8x by Molmil](/molmil-images/mine/7a8x) | Complex of rice blast (Magnaporthe oryzae) effector protein AVR-PikC with the HMA domain of Pikh-1 from rice (Oryza sativa) | Descriptor: | AVR-Pik protein, NBS-LRR class disease resistance protein | Authors: | Maidment, J.H.R, Xiao, G, Franceschetti, M, Banfield, M.J. | Deposit date: | 2020-08-31 | Release date: | 2021-02-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The allelic rice immune receptor Pikh confers extended resistance to strains of the blast fungus through a single polymorphism in the effector binding interface. Plos Pathog., 17, 2021
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5O1M
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![BU of 5o1m by Molmil](/molmil-images/mine/5o1m) | Structure of Latex Clearing Protein LCP in the closed state | Descriptor: | 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE, Rubber oxygenase | Authors: | Ilcu, L, Roether, W, Birke, J, Brausemann, A, Einsle, O, Jendrossek, D. | Deposit date: | 2017-05-18 | Release date: | 2017-08-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural and Functional Analysis of Latex Clearing Protein (Lcp) Provides Insight into the Enzymatic Cleavage of Rubber. Sci Rep, 7, 2017
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6SQY
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![BU of 6sqy by Molmil](/molmil-images/mine/6sqy) | Mouse dCTPase in complex with dCMP | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, dCTP pyrophosphatase 1 | Authors: | Scaletti, E.R, Claesson, M, Helleday, H, Jemth, A.S, Stenmark, P. | Deposit date: | 2019-09-04 | Release date: | 2020-01-29 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The First Structure of an Active Mammalian dCTPase and its Complexes With Substrate Analogs and Products. J.Mol.Biol., 432, 2020
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