6MKF
| Crystal structure of penicillin binding protein 5 (PBP5) from Enterococcus faecium in the imipenem-bound form | Descriptor: | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid, SULFATE ION, penicillin binding protein 5 (PBP5) | Authors: | Moon, T.M, Lee, C, D'Andrea, E.D, Peti, W, Page, R. | Deposit date: | 2018-09-25 | Release date: | 2018-10-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The structures of penicillin-binding protein 4 (PBP4) and PBP5 fromEnterococciprovide structural insights into beta-lactam resistance. J. Biol. Chem., 293, 2018
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5CZ0
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8C1D
| Aurora A kinase in complex with TPX2-inhibitor 9 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Last modified: | 2024-09-25 | Method: | X-RAY DIFFRACTION (2.115 Å) | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents. J.Med.Chem., 67, 2024
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7QHG
| LIM domain kinase 2 (LIMK2) in complex with TH-470 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | Deposit date: | 2021-12-12 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes. J.Med.Chem., 65, 2022
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8BZC
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7UQ1
| The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and a single Mg ion at the dinuclear binding site | Descriptor: | ADENOSINE MONOPHOSPHATE, Fatty Acid Kinase A, GLYCEROL, ... | Authors: | Cuypers, M.G, Subramanian, C, Seetharaman, J, Rock, C.O, White, S.W. | Deposit date: | 2022-04-18 | Release date: | 2022-05-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase. J.Biol.Chem., 298, 2022
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5W5K
| Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with KV70 | Descriptor: | 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium, Histone deacetylase 6, POTASSIUM ION, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2017-06-15 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Synthesis and Biological Investigation of Phenothiazine-Based Benzhydroxamic Acids as Selective Histone Deacetylase 6 Inhibitors. J.Med.Chem., 62, 2019
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8C1H
| Aurora A kinase in complex with TPX2-inhibitor 8 | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Last modified: | 2024-09-25 | Method: | X-RAY DIFFRACTION (2.233 Å) | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents. J.Med.Chem., 67, 2024
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8C3G
| Crystal structure of DYRK1A in complex with AZ191 | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine, ... | Authors: | Grygier, P, Pustelny, K, Dubin, G, Czarna, A. | Deposit date: | 2022-12-23 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural perspective on the design of selective DYRK1B inhibitors To Be Published
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6MIG
| Crystal structure of host-guest complex with PB hachimoji DNA | Descriptor: | DNA (5'-D(*CP*TP*TP*AP*TP*(1WA)P*(1WA)P*(DS))-3'), DNA (5'-D(P*(DB)P*(1W5)P*(1W5)P*AP*TP*AP*AP*G)-3'), Gag-Pol polyprotein | Authors: | Georgiadis, M.M. | Deposit date: | 2018-09-19 | Release date: | 2019-02-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Hachimoji DNA and RNA: A genetic system with eight building blocks. Science, 363, 2019
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8BZL
| Human 20S Proteasome in complex with peptide activator peptide BLM42 | Descriptor: | ARG-SER-TYR-TYR-SER, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Henneberg, F, Chari, A, Jankowska, E, Witkowska, J. | Deposit date: | 2022-12-15 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Peptidic, Blm10-based activators of human 20S proteasome in vitro and in cellulo enhance degradation of proteins connected with neurodegeneration. To Be Published
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7UWT
| Structure of Oxygen-Insensitive NAD(P)H-dependent Nitroreductase NfsB_Vv F70A/F108Y (NTR 2.0) in complex with FMN at 1.85 Angstroms resolution | Descriptor: | ACETATE ION, Dihydropteridine reductase, FLAVIN MONONUCLEOTIDE, ... | Authors: | Sharrock, A.V, Arcus, V, Mumm, J.S, Ackerley, D.F. | Deposit date: | 2022-05-03 | Release date: | 2022-05-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Crystal Structure of Engineered Nitroreductase NTR 2.0 and Impact of F70A and F108Y Substitutions on Substrate Specificity. Int J Mol Sci, 24, 2023
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8OK1
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7USZ
| Human DDAH-1, holo (Zn-bound) form | Descriptor: | CHLORIDE ION, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, ZINC ION | Authors: | Smith, C.A, Ghebre, Y.T. | Deposit date: | 2022-04-26 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Esomeprazole covalently interacts with the cardiovascular enzyme dimethylarginine dimethylaminohydrolase: Insights into the cardiovascular risk of proton pump inhibitors. Biochim Biophys Acta Gen Subj, 1866, 2022
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5KM2
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8C42
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8OIM
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6MJC
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6MMO
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8C3Z
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8C11
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5D1V
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7ULI
| Apo HMG-CoA Reductase from Arabidopsis thaliana (HMG1) | Descriptor: | 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1 | Authors: | Haywood, J, Bond, C.S. | Deposit date: | 2022-04-05 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A fungal tolerance trait and selective inhibitors proffer HMG-CoA reductase as a herbicide mode-of-action. Nat Commun, 13, 2022
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7Q6T
| Crystal structure of the bromodomain of ATAD2 with AZ13824374 | Descriptor: | (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Patel, S.J, Winter-Holt, J.J. | Deposit date: | 2021-11-09 | Release date: | 2022-01-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models. J.Med.Chem., 65, 2022
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5VDS
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