7Q2M
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with but-3-yn-2-amine hydrochloride | Descriptor: | (2S)-but-3-yn-2-amine, Cholinephosphate cytidylyltransferase | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.F. | Deposit date: | 2021-10-25 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published
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7PZX
| LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-((4-((S)-2-hydroxy-1-methoxyethyl)phenyl)ethynyl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-10-13 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
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7L9Q
| Wild-type Pseudomonas fluorescens isocyanide hydratase (WT-1) at 274K, Refmac5-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-04 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.149 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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7Z35
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7PCU
| Crystal structure of YTHDF1 YTH domain in complex with ebselen | Descriptor: | N-phenyl-2-selanylbenzamide, YTH domain-containing family protein 1 | Authors: | Dalle Vedove, A, Cazzanelli, G, Quattrone, A, Provenzani, A, Lolli, G. | Deposit date: | 2021-08-04 | Release date: | 2022-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Small-Molecule Ebselen Binds to YTHDF Proteins Interfering with the Recognition of N 6 -Methyladenosine-Modified RNAs. Acs Pharmacol Transl Sci, 5, 2022
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7L9Z
| Pseudomonas fluorescens G150A isocyanide hydratase (G150A-1) at 274K, Refmac5-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-05 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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7A78
| Crystal structure of RXR beta LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ... | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-27 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms. Int J Mol Sci, 21, 2020
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6HEH
| Structure of the catalytic domain of USP28 (insertion deleted) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Ubiquitin carboxyl-terminal hydrolase 28,Ubiquitin carboxyl-terminal hydrolase 28 | Authors: | Gersch, M, Komander, D. | Deposit date: | 2018-08-20 | Release date: | 2019-03-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Distinct USP25 and USP28 Oligomerization States Regulate Deubiquitinating Activity. Mol.Cell, 74, 2019
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7LA3
| Pseudomonas fluorescens G150A isocyanide hydratase (G150A-3) at 274K, Refmac5-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-05 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.349 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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7A7B
| Bacillithiol Disulfide Reductase Bdr (YpdA) from Staphylococcus aureus | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, YpdA family putative bacillithiol disulfide reductase Bdr | Authors: | Hammerstad, M, Hersleth, H.-P. | Deposit date: | 2020-08-27 | Release date: | 2020-12-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | The Crystal Structures of Bacillithiol Disulfide Reductase Bdr (YpdA) Provide Structural and Functional Insight into a New Type of FAD-Containing NADPH-Dependent Oxidoreductase. Biochemistry, 59, 2020
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7PV7
| Crystal structure of dimeric Porphyromonas gingivalis PorX, a type 9 secretion system response regulator. | Descriptor: | BERYLLIUM TRIFLUORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Schmitz, C.A, Madej, M, Potempa, J, Sola, M. | Deposit date: | 2021-10-01 | Release date: | 2022-12-14 | Last modified: | 2024-10-23 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors. Nucleic Acids Res., 50, 2022
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6HEI
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8S3X
| LIM Domain Kinase 2 (LIMK2) bound to compound 52 | Descriptor: | 4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide, LIM domain kinase 2 | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Ple, K, Knapp, S. | Deposit date: | 2024-02-20 | Release date: | 2024-03-06 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Tetrahydropyridine LIMK inhibitors: Structure activity studies and biological characterization. Eur.J.Med.Chem., 271, 2024
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6HEU
| Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT058 | Descriptor: | 3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | Deposit date: | 2018-08-20 | Release date: | 2019-08-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.719 Å) | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity To Be Published
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7AAS
| Crystal structure of nitrosoglutathione reductase (GSNOR) from Chlamydomonas reinhardtii | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, S-(hydroxymethyl)glutathione dehydrogenase, ... | Authors: | Fermani, S, Zaffagnini, M, Falini, G, Lemaire, S.D. | Deposit date: | 2020-09-04 | Release date: | 2020-12-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and functional insights into nitrosoglutathione reductase from Chlamydomonas reinhardtii. Redox Biol, 38, 2020
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7PK4
| Tick salivary cystatin Ricistatin in complex with cathepsin V | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L2, DI(HYDROXYETHYL)ETHER, ... | Authors: | Busa, M, Mares, M. | Deposit date: | 2021-08-25 | Release date: | 2022-12-14 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Protease-bound structure of Ricistatin provides insights into the mechanism of action of tick salivary cystatins in the vertebrate host. Cell.Mol.Life Sci., 80, 2023
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7LAV
| Pseudomonas fluorescens G150T isocyanide hydratase (G150T-1) at 274K, Refmac5-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-06 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.149 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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6BCE
| Wild-type I-LtrI bound to cognate substrate (pre-cleavage complex) | Descriptor: | CALCIUM ION, DNA (27-MER), Ribosomal protein 3/homing endonuclease-like fusion protein | Authors: | Brown, C, Zhang, K, McMurrough, T.A, Gloor, G.B, Edgell, D.R, Junop, M. | Deposit date: | 2017-10-20 | Release date: | 2018-10-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases. Nucleic Acids Res., 46, 2018
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7Z7C
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7ACH
| CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 To Be Published
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7LAX
| Pseudomonas fluorescens G150T isocyanide hydratase (G150T-2) at 274K, Refmac5-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-07 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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7Z7W
| REP-related Chom18 variant with double GC base pairing | Descriptor: | Chom18-GC DNA, STRONTIUM ION | Authors: | Svoboda, J, Schneider, B, Berdar, D, Kolenko, P. | Deposit date: | 2022-03-16 | Release date: | 2023-03-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Conformation-based refinement of 18-mer DNA structures. Acta Crystallogr D Struct Biol, 79, 2023
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8S69
| Low pH (5.5) as-isolated MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [22.8 MGy] | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, SULFATE ION, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-26 | Release date: | 2024-07-24 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases. J.Mol.Biol., 436, 2024
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7LB9
| Pseudomonas fluorescens G150T isocyanide hydratase (G150T-3) at 274K, Refmac5-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-07 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.101 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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7LBI
| Wild-type Pseudomonas fluorescens isocyanide hydratase (WT-2) at 274K, PHENIX-refined | Descriptor: | Isonitrile hydratase InhA | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | Deposit date: | 2021-01-08 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters. Struct Dyn., 8, 2021
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