7FP3
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08F11 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
6T8C
| Crystal structure of formate dehydrogenase FDH2 enzyme from Granulicella mallensis MP5ACTX8 in the apo form. | Descriptor: | Formate dehydrogenase | Authors: | Robescu, M.S, Rubini, R, Filippini, F, Bergantino, B, Cendron, L. | Deposit date: | 2019-10-24 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | From the Amelioration of a NADP+-dependent Formate Dehydrogenase to the Discovery of a New Enzyme: Round Trip from Theory to Practice Chemcatchem, 2020
|
|
7FP8
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08H12 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
7FK3
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04A09 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, methyl N-(benzenesulfonyl)-N-methylglycinate | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
6T8R
| 3C-like protease from Southampton virus complexed with FMOPL000605a. | Descriptor: | 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol, DIMETHYL SULFOXIDE, Genome polyprotein, ... | Authors: | Guo, J, Cooper, J.B. | Deposit date: | 2019-10-24 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | In crystallo-screening for discovery of human norovirus 3C-like protease inhibitors. J Struct Biol X, 4, 2020
|
|
7FKO
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04E07 from the F2X-Universal Library | Descriptor: | 2-[(2-fluorophenyl)sulfanyl]acetohydrazide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
7FL4
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04H06 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, [2-(methylsulfanyl)pyridin-3-yl](pyrrolidin-1-yl)methanone | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
7FJW
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03H12 from the F2X-Universal Library | Descriptor: | 6-[(pyridin-2-yl)sulfanyl]pyridin-3-amine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
6TAJ
| Crystal structure of Escherichia coli Orotate Phosphoribosyltransferase in complex with Orotic acid 1.60 Angstrom resolution | Descriptor: | GLYCEROL, OROTIC ACID, Orotate phosphoribosyltransferase | Authors: | Navas-Yuste, S, Lopez-Estepa, M, Gomez, S, Fernandez, F.J, Vega, M.C. | Deposit date: | 2019-10-29 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations Acs Catalysis, 10, 2020
|
|
7FK1
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04A06 from the F2X-Universal Library | Descriptor: | (3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
7FL3
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04H06 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, [2-(methylsulfanyl)pyridin-3-yl](pyrrolidin-1-yl)methanone | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
7FK6
| PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04B02 from the F2X-Universal Library | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, methyl (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | Deposit date: | 2022-08-26 | Release date: | 2022-11-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites. J.Med.Chem., 65, 2022
|
|
6TB5
| The crystal structure of the DPS2 from DEINOCOCCUS RADIODURANS to 1.83A resolution (sequentially soaked in CaCl2 [5mM] for 20 min, then in Ammonium iron(II) sulfate [10mM] for 2h). | Descriptor: | CALCIUM ION, DNA protection during starvation protein 2, FE (III) ION | Authors: | Cuypers, M.G, McSweeney, S, Romao, C.V, Mitchell, E.P. | Deposit date: | 2019-10-31 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The crystal structure of the DPS2 from DEINOCOCCUS RADIODURANS to 1.83A resolution (sequentially soaked in CaCl2 [5mM] for 20 min, then in Ammonium iron(II) sulfate [10mM] for 2h). To Be Published
|
|
7DHF
| Vibrio vulnificus Wzb in complex with benzylphosphonate | Descriptor: | GLYCEROL, PHOSPHATE ION, Protein-tyrosine-phosphatase | Authors: | Ma, Q, Wang, X. | Deposit date: | 2020-11-14 | Release date: | 2021-01-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.211 Å) | Cite: | Wzb of Vibrio vulnificus represents a new group of low-molecular-weight protein tyrosine phosphatases with a unique insertion in the W-loop. J.Biol.Chem., 296, 2021
|
|
6TN1
| Unliganded Crystal Structure of Recombinant GBA | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, ... | Authors: | Rowland, R.J, Davies, G.J. | Deposit date: | 2019-12-05 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | A baculoviral system for the production of human beta-glucocerebrosidase enables atomic resolution analysis. Acta Crystallogr D Struct Biol, 76, 2020
|
|
7CYK
| Crystal structure of a second cysteine-pair mutant (V110C-I197C) of a bacterial bile acid transporter before disulfide bond formation | Descriptor: | MERCURY (II) ION, Transporter, sodium/bile acid symporter family | Authors: | Wang, X, Lyu, Y, Ji, Y, Sun, Z, Zhou, X. | Deposit date: | 2020-09-03 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.785 Å) | Cite: | An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter. Acta Crystallogr D Struct Biol, 77, 2021
|
|
6T5M
| |
7D52
| Crystal structure of yak lactoperoxidase with a disordered propionic group of heme moiety at 2.20 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Singh, P.K, Rani, C, Ahmad, N, Sharma, P, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2020-09-24 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Potassium-induced partial inhibition of lactoperoxidase: structure of the complex of lactoperoxidase with potassium ion at 2.20 angstrom resolution. J.Biol.Inorg.Chem., 26, 2021
|
|
6T5V
| KRasG12C ligand complex | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C. | Deposit date: | 2019-10-17 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C. J.Med.Chem., 63, 2020
|
|
6TPI
| EnvC bound to the FtsX periplasmic domain | Descriptor: | Cell division protein FtsX, Murein hydrolase activator EnvC | Authors: | Crow, A. | Deposit date: | 2019-12-13 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Insights into bacterial cell division from a structure of EnvC bound to the FtsX periplasmic domain. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6TPO
| Conformation of cd1 nitrite reductase NirS without bound heme d1 | Descriptor: | (R,R)-2,3-BUTANEDIOL, HEME C, Nitrite reductase, ... | Authors: | Kluenemann, T, Blankenfeldt, W. | Deposit date: | 2019-12-13 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | Structure of heme d 1 -free cd 1 nitrite reductase NirS. Acta Crystallogr.,Sect.F, 76, 2020
|
|
6TQQ
| |
6T99
| |
7DC7
| Crystal structure of D12 Fab-ATP complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D12 Fab heavy chain, D12 Fab light chain | Authors: | Kawauchi, H, Fukami, T.A, Tatsumi, K, Torizawa, T, Mimoto, F. | Deposit date: | 2020-10-23 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment. Cell Rep, 33, 2020
|
|
6T9Q
| |