6Y8L
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![BU of 6y8l by Molmil](/molmil-images/mine/6y8l) | Mycobacterium thermoresistibile GyrB21 in complex with novobiocin | Descriptor: | 1,2-ETHANEDIOL, DNA gyrase subunit B, NOVOBIOCIN, ... | Authors: | Henderson, S.R, Stevenson, C.E.M, Malone, B, Zholnerovych, Y, Mitchenall, L.A, Pichowicz, M, McGarry, D.H, Cooper, I.R, Charrier, C, Salisbury, A, Lawson, D.M, Maxwell, A. | Deposit date: | 2020-03-05 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural and mechanistic analysis of ATPase inhibitors targeting mycobacterial DNA gyrase. J.Antimicrob.Chemother., 75, 2020
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6Y8M
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6Y7W
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![BU of 6y7w by Molmil](/molmil-images/mine/6y7w) | Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6W8M
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![BU of 6w8m by Molmil](/molmil-images/mine/6w8m) | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid, Nonstructural polyprotein | Authors: | Zhang, S, Garzan, A, Pathak, A.K, Augelli-Szafran, C.E, Wu, M. | Deposit date: | 2020-03-20 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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6YCU
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![BU of 6ycu by Molmil](/molmil-images/mine/6ycu) | Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6W8K
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![BU of 6w8k by Molmil](/molmil-images/mine/6w8k) | Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments | Descriptor: | 5,6-dimethyl-2-oxo-2,3-dihydropyrimidine-4-carboxylic acid, Nonstructural polyprotein | Authors: | Zhang, S, Garzan, A, Augelli-Szafran, C.E, Pathak, A.K, Wu, M. | Deposit date: | 2020-03-20 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Pyrimidone inhibitors targeting Chikungunya Virus nsP3 macrodomain by fragment-based drug design. Plos One, 16, 2021
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5DCY
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![BU of 5dcy by Molmil](/molmil-images/mine/5dcy) | Iridoid synthase G150A mutant from Catharanthus roseus - binary complex with NADP+ | Descriptor: | 1,2-ETHANEDIOL, Iridoid synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Caputi, L, Kries, H, Stevenson, C.E.M, Kamileen, M.O, Sherden, N.H, Geu-Flores, F, Lawson, D.M, O'Connor, S.E. | Deposit date: | 2015-08-24 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural determinants of reductive terpene cyclization in iridoid biosynthesis. Nat.Chem.Biol., 12, 2016
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1K6J
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![BU of 1k6j by Molmil](/molmil-images/mine/1k6j) | Crystal structure of Nmra, a negative transcriptional regulator (Monoclinic form) | Descriptor: | CHLORIDE ION, NmrA | Authors: | Stammers, D.K, Ren, J, Leslie, K, Nichols, C.E, Lamb, H.K, Cocklin, S, Dodds, A, Hawkins, A.R. | Deposit date: | 2001-10-16 | Release date: | 2002-02-20 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The structure of the negative transcriptional regulator NmrA reveals a structural superfamily which includes the short-chain dehydrogenase/reductases. EMBO J., 20, 2001
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6ZLR
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2ENX
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![BU of 2enx by Molmil](/molmil-images/mine/2enx) | Structure of the family II inorganic pyrophosphatase from Streptococcus agalactiae at 2.8 resolution | Descriptor: | IMIDODIPHOSPHORIC ACID, MAGNESIUM ION, MANGANESE (II) ION, ... | Authors: | Rantanen, M.K, Lehtio, L, Rajagopal, L, Rubens, C.E, Goldman, A. | Deposit date: | 2007-03-28 | Release date: | 2007-05-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the Streptococcus agalactiae family II inorganic pyrophosphatase at 2.80 A resolution ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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3ZST
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![BU of 3zst by Molmil](/molmil-images/mine/3zst) | GlgE isoform 1 from Streptomyces coelicolor with alpha-cyclodextrin bound | Descriptor: | 1,2-ETHANEDIOL, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), PUTATIVE GLUCANOHYDROLASE PEP1A GLGE ISOFORM 1 | Authors: | Syson, K, Stevenson, C.E.M, Rejzek, M, Fairhurst, S.A, Nair, A, Bruton, C.J, Field, R.A, Chater, K.F, Lawson, D.M, Bornemann, S. | Deposit date: | 2011-06-30 | Release date: | 2011-09-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of a Streptomyces Maltosyltransferase Glge: A Homologue of a Genetically Validated Anti-Tuberculosis Target. J.Biol.Chem., 286, 2011
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2EEV
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![BU of 2eev by Molmil](/molmil-images/mine/2eev) | Guanine riboswitch U22C, A52G mutant bound to hypoxanthine | Descriptor: | ACETATE ION, COBALT HEXAMMINE(III), HYPOXANTHINE, ... | Authors: | Gilbert, S.D, Love, C.E, Batey, R.T. | Deposit date: | 2007-02-19 | Release date: | 2007-11-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Mutational analysis of the purine riboswitch aptamer domain Biochemistry, 46, 2007
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5CR8
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![BU of 5cr8 by Molmil](/molmil-images/mine/5cr8) | Structure of the membrane-binding domain of pneumolysin | Descriptor: | Pneumolysin | Authors: | Marshall, J.E, Faraj, B.H.A, Gingras, A.R, Lonnen, R, Sheikh, M.A, El-Mezgueldi, M, Moody, P.C.E, Andrew, P.W, Wallis, R. | Deposit date: | 2015-07-22 | Release date: | 2015-09-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The Crystal Structure of Pneumolysin at 2.0 angstrom Resolution Reveals the Molecular Packing of the Pre-pore Complex. Sci Rep, 5, 2015
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5CSY
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![BU of 5csy by Molmil](/molmil-images/mine/5csy) | Disproportionating enzyme 1 from Arabidopsis - acarbose soak | Descriptor: | 1,2-ETHANEDIOL, 4-alpha-glucanotransferase DPE1, chloroplastic/amyloplastic, ... | Authors: | O'Neill, E.C, Stevenson, C.E.M, Tantanarat, K, Latousakis, D, Donaldson, M.I, Rejzek, M, Limpaseni, T, Smith, A.M, Field, R.A, Lawson, D.M. | Deposit date: | 2015-07-23 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Dissection of the Maltodextrin Disproportionation Cycle of the Arabidopsis Plastidial Disproportionating Enzyme 1 (DPE1). J.Biol.Chem., 290, 2015
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2GWK
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5DCW
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![BU of 5dcw by Molmil](/molmil-images/mine/5dcw) | Iridoid synthase from Catharanthus roseus - ligand free structure | Descriptor: | 1,2-ETHANEDIOL, Iridoid synthase | Authors: | Caputi, L, Kries, H, Stevenson, C.E.M, Kamileen, M.O, Sherden, N.H, Geu-Flores, F, Lawson, D.M, O'Connor, S.E. | Deposit date: | 2015-08-24 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural determinants of reductive terpene cyclization in iridoid biosynthesis. Nat.Chem.Biol., 12, 2016
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2GWJ
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2AWC
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![BU of 2awc by Molmil](/molmil-images/mine/2awc) | deoxy-DcrH-Hr | Descriptor: | MU-OXO-DIIRON, hemerythrin-like domain protein DcrH | Authors: | Isaza, C.E, Silaghi-Dumitrescu, R, Iyer, R.B, Kurtz, D.M, Chan, M.K. | Deposit date: | 2005-08-31 | Release date: | 2006-08-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis for O(2) Sensing by the Hemerythrin-like Domain of a Bacterial Chemotaxis Protein: Substrate Tunnel and Fluxional N Terminus Biochemistry, 45, 2006
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5CPT
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![BU of 5cpt by Molmil](/molmil-images/mine/5cpt) | Disproportionating enzyme 1 from Arabidopsis - beta cyclodextrin soak | Descriptor: | 1,2-ETHANEDIOL, 4-alpha-glucanotransferase DPE1, chloroplastic/amyloplastic, ... | Authors: | O'Neill, E.C, Stevenson, C.E.M, Tantanarat, K, Latousakis, D, Donaldson, M.I, Rejzek, M, Limpaseni, T, Smith, A.M, Field, R.A, Lawson, D.M. | Deposit date: | 2015-07-21 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Dissection of the Maltodextrin Disproportionation Cycle of the Arabidopsis Plastidial Disproportionating Enzyme 1 (DPE1). J.Biol.Chem., 290, 2015
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6WQ6
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6WQS
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![BU of 6wqs by Molmil](/molmil-images/mine/6wqs) | Xanthomonas citri Methionyl-tRNA synthetase in complex with REP8839 | Descriptor: | 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one, Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-29 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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6WQT
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![BU of 6wqt by Molmil](/molmil-images/mine/6wqt) | Xanthomonas citri Methionyl-tRNA synthetase in complex with REP3123 | Descriptor: | 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one, Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-29 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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6WQI
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![BU of 6wqi by Molmil](/molmil-images/mine/6wqi) | Xanthomonas citri Methionyl-tRNA synthetase (apo) | Descriptor: | Methionine--tRNA ligase, ZINC ION | Authors: | Mercaldi, G.F, Benedetti, C.E. | Deposit date: | 2020-04-28 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular basis for diaryldiamine selectivity and competition with tRNA in a type 2 methionyl-tRNA synthetase from a Gram-negative bacterium. J.Biol.Chem., 296, 2021
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2AWY
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![BU of 2awy by Molmil](/molmil-images/mine/2awy) | met-DcrH-Hr | Descriptor: | CALCIUM ION, CHLORIDE ION, MU-OXO-DIIRON, ... | Authors: | Isaza, C.E, Silaghi-Dumitrescu, R, Iyer, R.B, Kurtz, D.M, Chan, M.K. | Deposit date: | 2005-09-02 | Release date: | 2006-08-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for O(2) Sensing by the Hemerythrin-like Domain of a Bacterial Chemotaxis Protein: Substrate Tunnel and Fluxional N Terminus Biochemistry, 45, 2006
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2KQ5
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