8TIY
 
 | | Isoreticular, interpenetrating co-crystal of Replication Initiator Protein REPE54 and symmetrical expanded duplex (31mer) containing the cognate REPE54 sequence and an additional G-C rich sequence with 1 sticky bases and 3' terminal phosphates and crosslinked with EDC. | | Descriptor: | DNA (5'-D(GP*CP*CP*GP*TP*CP*TP*GP*AP*GP*GP*GP*CP*AP*AP*TP*TP*TP*GP*TP*CP*AP*CP*AP*GP*GP*TP*CP*CP*GP*GP*A)-3'), DNA(5'-D(CP*CP*CP*GP*GP*AP*CP*CP*TP*GP*TP*GP*AP*CP*AP*AP*AP*TP*TP*GP*CP*CP*CP*TP*CP*AP*GP*AP*CP*GP*GP*A)-')|, MAGNESIUM ION, ... | | Authors: | Orun, A.R, Shields, E.T, Shrestha, R, Slaughter, C.K, Snow, C.D. | | Deposit date: | 2023-07-20 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Tuning chemical DNA ligation within DNA crystals and co-crystals.
To Be Published
|
|
8F5D
 | | Architecture of the MurE-MurF ligase bacterial cell wall biosynthesis complex | | Descriptor: | Multifunctional fusion protein, SULFATE ION | | Authors: | Shirakawa, K.T, Sala, F.A, Miyachiro, M.M, Job, V, Trindade, D.M, Dessen, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-06-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Architecture and genomic arrangement of the MurE-MurF bacterial cell wall biosynthesis complex.
Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
7AWH
 | | Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Wichur, T, Wieckowska, A. | | Deposit date: | 2020-11-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Eur.J.Med.Chem., 225, 2021
|
|
8F53
 | |
7AHW
 | |
7PVP
 | | Crystal structure of the SAKe6BC designer protein | | Descriptor: | SAKe6BC | | Authors: | Wouters, S.M.L, Noguchi, H, Velpula, G, Clarke, D.E, Voet, A.R.D, De Feyter, S. | | Deposit date: | 2021-10-05 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies
To be published
|
|
7ALV
 | | Crystal Structure of NLRP3 NACHT domain in complex with a potent inhibitor | | Descriptor: | 1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Dekker, C, Hinniger, A. | | Deposit date: | 2020-10-07 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition.
J.Mol.Biol., 433, 2021
|
|
8C3P
 | |
7B7G
 | | BAZ2A bromodomain in complex with compounds MS04 and B11 | | Descriptor: | 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine, 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.428 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
|
|
7ALY
 | |
7AMX
 | |
8ELO
 | |
7B82
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN03 | | Descriptor: | (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-12 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
|
|
6N1T
 | | Toxoplasma gondii TS-DHFR in complex with selective inhibitor 3 | | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-{4-[3-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine, ... | | Authors: | Hopper, A.T, Brockman, A, Wise, A, Gould, J, Barks, J, Radke, J.B, Sibley, L.D, Zou, Y, Thomas, S.B. | | Deposit date: | 2018-11-11 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of Selective Toxoplasma gondii Dihydrofolate Reductase Inhibitors for the Treatment of Toxoplasmosis.
J. Med. Chem., 62, 2019
|
|
6MUB
 | | Anti-HIV-1 Fab 2G12 + Man5 re-refinement | | Descriptor: | Fab 2G12, heavy chain, light chain, ... | | Authors: | Wilson, I.A, Calarese, D.A, Stanfield, R.L. | | Deposit date: | 2018-10-22 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Dissection of the carbohydrate specificity of the broadly neutralizing anti-HIV-1 antibody 2G12.
Proc.Natl.Acad.Sci.USA, 102, 2005
|
|
7B7I
 | | BAZ2A bromodomain in complex with triazole compound MS04-TN02 | | Descriptor: | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
|
|
8ELQ
 | |
8C4W
 | | Crystal structure of rat autotaxin and compound MEY-002 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one, 7alpha-hydroxycholesterol, ... | | Authors: | Eymery, M.C, McCarthy, A.A. | | Deposit date: | 2023-01-05 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
|
|
8C3O
 | | Crystal structure of autotaxin gamma and compound MEY-003 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one, 7alpha-hydroxycholesterol, ... | | Authors: | Eymery, M.C, McCarthy, A.A. | | Deposit date: | 2022-12-27 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
|
|
8C7R
 | | Crystal structure of rat autotaxin and compound MEY-003 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one, 7alpha-hydroxycholesterol, ... | | Authors: | Eymery, M.C, McCarthy, A.A. | | Deposit date: | 2023-01-17 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of potent chromone-based autotaxin inhibitors inspired by cannabinoids.
Eur.J.Med.Chem., 263, 2023
|
|
6PK0
 | | Crystal Structure of OXA-48 with Hydrolyzed Imipenem | | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2019-06-28 | | Release date: | 2020-01-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis for Substrate Specificity and Carbapenemase Activity of OXA-48 Class D beta-Lactamase.
Acs Infect Dis., 6, 2020
|
|
7PLL
 | | Structure of the murine cortactin C-SH3 domain in complex with a Pyk2 proline-rich ligand | | Descriptor: | Pyk2-PRR2 peptide, Src substrate cortactin | | Authors: | Sokolik, C.G, Samson, A.O, Gil-Henn, H, Chill, J.H. | | Deposit date: | 2021-08-31 | | Release date: | 2022-07-13 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | A novel Pyk2-derived peptide inhibits invadopodia-mediated breast cancer metastasis.
Oncogene, 42, 2023
|
|
7NR9
 | |
8C4D
 | | N-acetylmuramoyl-L-alanine amidase from Enterococcus faecium prophage genome | | Descriptor: | CHLORIDE ION, CITRATE ANION, N-acetylmuramoyl-L-alanine amidase, ... | | Authors: | Papageorgiou, A.C, Premetis, G.E, Labrou, N.E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and functional features of a broad-spectrum prophage-encoded enzybiotic from Enterococcus faecium.
Sci Rep, 13, 2023
|
|
7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
|
|
