4Q07
| Crystal structure of chimeric carbonic anhydrase IX with inhibitor | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-01 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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6QA8
| Glycogen Phosphorylase b in complex with 28 | Descriptor: | (5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-8,9,10-tris(oxidanyl)-2-phenyl-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one, Glycogen phosphorylase, muscle form, ... | Authors: | Kyriakis, E, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2018-12-18 | Release date: | 2019-06-26 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography. J.Med.Chem., 62, 2019
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5C83
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | Descriptor: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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6E0I
| Crystal structure of Glucokinase in complex with compound 72 | Descriptor: | 1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one, DIMETHYL SULFOXIDE, Glucokinase, ... | Authors: | Hinklin, R.J, Baer, B.R, Boyd, S.A, Chicarelli, M.D, Condroski, K.R, DeWolf, W.E, Fischer, J, Frank, M, Hingorani, G.P, Lee, P.A, Neitzel, N.A, Pratt, S.A, Singh, A, Sullivan, F.X, Turner, T, Voegtli, W.C, Wallace, E.M, Williams, L, Aicher, T.D. | Deposit date: | 2018-07-06 | Release date: | 2019-07-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and preclinical development of AR453588 as an anti-diabetic glucokinase activator. Bioorg.Med.Chem., 28, 2020
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8U46
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5M8G
| Tubulin-MTD265 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine, CALCIUM ION, ... | Authors: | Bohnacker, T, Prota, A.E, Steinmetz, M.O, Wymann, M.P. | Deposit date: | 2016-10-28 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.147 Å) | Cite: | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention. Nat Commun, 8, 2017
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8GJH
| Salmonella ArnA | Descriptor: | Bifunctional polymyxin resistance protein ArnA, URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID | Authors: | Sousa, M.C, Mitchell, M.E, Gatzeva-Topalova, P.Z. | Deposit date: | 2023-03-15 | Release date: | 2023-08-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Targeting the Conformational Change in ArnA Dehydrogenase for Selective Inhibition of Polymyxin Resistance. Biochemistry, 62, 2023
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6WQ2
| Cryo-EM of the S. islandicus filamentous virus, SIFV | Descriptor: | A-DNA, Structural protein MCP1, Structural protein MCP2 | Authors: | Wang, F, Baquero, D.P, Su, Z, Zheng, W, Prangishvili, D, Krupovic, M, Egelman, E.H. | Deposit date: | 2020-04-28 | Release date: | 2020-07-29 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structures of filamentous viruses infecting hyperthermophilic archaea explain DNA stabilization in extreme environments. Proc.Natl.Acad.Sci.USA, 117, 2020
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8G64
| Heme-bound flavodoxin FldH from Fusobacterium nucleatum | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Chan, A.C, Wolthers, K.R, Murphy, M.E. | Deposit date: | 2023-02-14 | Release date: | 2023-08-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new member of the flavodoxin superfamily from Fusobacterium nucleatum that functions in heme trafficking and reduction of anaerobilin. J.Biol.Chem., 299, 2023
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8QJI
| Crystal structure of GSK3b in complex with N-(4-(5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl)pyridin-2-yl)cyclopropanecarboxamide inhibitor (TW362) | Descriptor: | Glycogen synthase kinase-3 beta, N-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide | Authors: | Slugocka, E.A, Grygier, P, Wichur, T, Czarna, A, Wieckowska, A. | Deposit date: | 2023-09-13 | Release date: | 2024-09-04 | Last modified: | 2024-09-11 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Exploring Novel GSK-3 beta Inhibitors for Anti-Neuroinflammatory and Neuroprotective Effects: Synthesis, Crystallography, Computational Analysis, and Biological Evaluation. Acs Chem Neurosci, 15, 2024
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6WQ8
| Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | Deposit date: | 2020-04-28 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.405 Å) | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem., 63, 2020
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5C7D
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | Descriptor: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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8AKU
| 250 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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8AKZ
| 320 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (6.9 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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8AKY
| 290 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (4.7 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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8AL0
| 365 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (6.9 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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8AKX
| 305 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (6.6 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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8AKV
| 270 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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8AKW
| 280 A SynPspA rod after incubation with ATP | Descriptor: | Chloroplast membrane-associated 30 kD protein | Authors: | Junglas, B, Hudina, E, Schoennenbeck, P, Ritter, I, Santiago-Schuebel, B, Huesgen, P, Sachse, C. | Deposit date: | 2022-07-31 | Release date: | 2024-02-14 | Last modified: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (5.4 Å) | Cite: | Structural plasticity of bacterial ESCRT-III protein PspA in higher-order assemblies. Nat.Struct.Mol.Biol., 2024
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5JQR
| The Structure of Ascorbate Peroxidase Compound II formed by reaction with m-CPBA | Descriptor: | Ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kwon, H, Raven, E.L, Moody, P.C.E. | Deposit date: | 2016-05-05 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Direct visualization of a Fe(IV)-OH intermediate in a heme enzyme. Nat Commun, 7, 2016
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1FTQ
| STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN | Descriptor: | (5S,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione, GLYCOGEN PHOSPHORYLASE, INOSINIC ACID, ... | Authors: | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | Deposit date: | 2000-09-13 | Release date: | 2000-10-04 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase. Proteins, 61, 2005
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6E2M
| ASK1 kinase domain complex with inhibitor | Descriptor: | Mitogen-activated protein kinase kinase kinase 5, N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide | Authors: | Lansdon, E.B. | Deposit date: | 2018-07-11 | Release date: | 2018-09-19 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.253 Å) | Cite: | ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J. Clin. Invest., 128, 2018
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6E2N
| ASK1 kinase domain complex with inhibitor | Descriptor: | Mitogen-activated protein kinase kinase kinase 5, N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide | Authors: | Lansdon, E.B. | Deposit date: | 2018-07-11 | Release date: | 2018-09-19 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J. Clin. Invest., 128, 2018
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4Y8J
| Yeast 20S proteasome in complex with Ac-LLL-ep | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Ac-PLL-ep, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2015-02-16 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc., 137, 2015
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6E2O
| ASK1 kinase domain complex with inhibitor | Descriptor: | 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 5 | Authors: | Lansdon, E.B. | Deposit date: | 2018-07-11 | Release date: | 2018-09-19 | Last modified: | 2018-10-17 | Method: | X-RAY DIFFRACTION (2.389 Å) | Cite: | ASK1 contributes to fibrosis and dysfunction in models of kidney disease. J. Clin. Invest., 128, 2018
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