5K7I
| IRAK4 in complex with AZ3864 | Descriptor: | (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-26 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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5K75
| IRAK4 in complex with Compound 1 | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine | Authors: | Ferguson, A.D. | Deposit date: | 2016-05-25 | Release date: | 2017-12-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma. J. Med. Chem., 60, 2017
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6NK0
| EphA2 LBD in complex with bA-WLA-Yam peptide | Descriptor: | 1,2-ETHANEDIOL, 6-AMINOHEXANOIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Lechtenberg, B.C, Pasquale, E.B. | Deposit date: | 2019-01-04 | Release date: | 2019-05-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Engineering nanomolar peptide ligands that differentially modulate EphA2 receptor signaling. J.Biol.Chem., 294, 2019
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6NKP
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6NJZ
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5LAP
| p53 cancer mutant Y220C with Cys182 alkylation | Descriptor: | 5-chloranylpyrimidine-4-carboxylic acid, Cellular tumor antigen p53, ZINC ION | Authors: | Joerger, A.C, Bauer, M.R, Fersht, A.R. | Deposit date: | 2016-06-14 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | 2-Sulfonylpyrimidines: Mild alkylating agents with anticancer activity toward p53-compromised cells. Proc.Natl.Acad.Sci.USA, 113, 2016
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6NK2
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5KU9
| Crystal structure of MCL1 with compound 1 | Descriptor: | (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION | Authors: | Ferguson, A.D. | Deposit date: | 2016-07-13 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors. ACS Med Chem Lett, 8, 2017
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4MAI
| Structure of Aspergillus oryzae AA11 Lytic Polysaccharide Monooxygenase with Cu(I) | Descriptor: | 1,2-ETHANEDIOL, AA11 Lytic Polysaccharide Monooxygenase, CHLORIDE ION, ... | Authors: | Hemsworth, G.R, Henrissat, B, Walton, P.H, Davies, G.J. | Deposit date: | 2013-08-16 | Release date: | 2013-12-18 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and characterization of a new family of lytic polysaccharide monooxygenases. Nat.Chem.Biol., 10, 2014
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6NQZ
| Flagellar protein FcpB from Leptospira interrogans | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Flagellar coiling protein B, GLYCEROL, ... | Authors: | Trajtenberg, F, Larrieux, N, Buschiazzo, A. | Deposit date: | 2019-01-22 | Release date: | 2020-01-29 | Last modified: | 2020-03-18 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | An asymmetric sheath controls flagellar supercoiling and motility in the Leptospira spirochete. Elife, 9, 2020
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6OLY
| Full-length MthK channel at 3.1 angstrom resolution | Descriptor: | CALCIUM ION, Calcium-gated potassium channel MthK | Authors: | Rothberg, B.S. | Deposit date: | 2019-04-17 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.112 Å) | Cite: | Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling. Nat Commun, 10, 2019
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4MAH
| Structure of Aspergillus oryzae AA11 Lytic Polysaccharide Monooxygenase with Zn | Descriptor: | 1,2-ETHANEDIOL, AA11 Lytic Polysaccharide Monooxygenase, CHLORIDE ION, ... | Authors: | Hemsworth, G.R, Henrissat, B, Walton, P.H, Davies, G.J. | Deposit date: | 2013-08-16 | Release date: | 2013-12-18 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery and characterization of a new family of lytic polysaccharide monooxygenases. Nat.Chem.Biol., 10, 2014
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6O5E
| Crystal structure of the Vitronectin hemopexin-like domain | Descriptor: | CHLORIDE ION, IMIDAZOLE, NITRATE ION, ... | Authors: | Lechtenberg, B.C, Shin, K, Marassi, F.M. | Deposit date: | 2019-03-01 | Release date: | 2019-09-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of human Vitronectin C-terminal domain and interaction withYersinia pestisouter membrane protein Ail. Sci Adv, 5, 2019
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3GIF
| Crystal structure of DesKC_H188E in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Sensor histidine kinase desK | Authors: | Trajtenberg, F, Albanesi, D, Alzari, P.M, Buschiazzo, A, de Mendoza, D. | Deposit date: | 2009-03-05 | Release date: | 2009-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural plasticity and catalysis regulation of a thermosensor histidine kinase Proc.Natl.Acad.Sci.USA, 106, 2009
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3HVO
| Structure of the genotype 2B HCV polymerase bound to a NNI | Descriptor: | 2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione, Genome polyprotein | Authors: | Rydberg, E.H, Carfi, A. | Deposit date: | 2009-06-16 | Release date: | 2009-08-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Biological Evaluation of a Series of 1H-Benzo[de]isoquinoline-1,3(2H)-diones as Hepatitis C Virus NS5B Polymerase Inhibitors To be Published
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5LX6
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6B3E
| Crystal structure of human CDK12/CyclinK in complex with an inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol, Cyclin-K, ... | Authors: | Ferguson, A.D. | Deposit date: | 2017-09-21 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Structure-Based Design of Selective Noncovalent CDK12 Inhibitors. ChemMedChem, 13, 2018
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6B3S
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1MZR
| Structure of dkga from E.coli at 2.13 A resolution solved by molecular replacement | Descriptor: | 2,5-diketo-D-gluconate reductase A, GLYCEROL, PHOSPHATE ION | Authors: | Abergel, C, Jeudy, S, Monchois, V, Claverie, J.M, Bacterial targets at IGS-CNRS, France (BIGS) | Deposit date: | 2002-10-09 | Release date: | 2003-10-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal structure of Escherichia coli DkgA, a broad-specificity aldo-keto reductase. Proteins, 62, 2006
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2HH9
| Thiamin pyrophosphokinase from Candida albicans | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, MAGNESIUM ION, Thiamin pyrophosphokinase | Authors: | Abergel, C, Santini, S, Monchois, V, Rousselle, T, Claverie, J.M, Bacterial targets at IGS-CNRS, France (BIGS) | Deposit date: | 2006-06-28 | Release date: | 2006-07-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural characterization of CA1462, the Candida albicans thiamine pyrophosphokinase. Bmc Struct.Biol., 8, 2008
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8A2V
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8A4E
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8A2W
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1OB5
| T. aquaticus elongation factor EF-Tu complexed with the antibiotic enacyloxin IIa, a GTP analog, and Phe-tRNA | Descriptor: | ELONGATION FACTOR TU, ENACYLOXIN IIA, MAGNESIUM ION, ... | Authors: | Dahlberg, C, Nielsen, R.C, Parmeggiani, A, Nyborg, J, Nissen, P. | Deposit date: | 2003-01-24 | Release date: | 2005-10-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Enacyloxin Iia Pinpoints a Binding Pocket of Elongation Factor TU for Development of Novel Antibiotics. J.Biol.Chem., 281, 2006
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8AYQ
| NaK C-DI mutant with Rb+ and Ca2+ | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Minniberger, S, Plested, A.J.R. | Deposit date: | 2022-09-02 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel. J.Chem.Inf.Model., 63, 2023
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