8FGP
 
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-4-methoxypyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-12-12 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 66, 2023
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8PO5
 | | Lactobacillus plantarum LpdD | | Descriptor: | MANGANESE (II) ION, Protein LpdD | | Authors: | Gahloth, D, Leys, D. | | Deposit date: | 2023-07-03 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Gallate decarboxylase subunit D, LpdD
To Be Published
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8PLM
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 23. | | Descriptor: | 1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PZH
 | | LpdD (H61A) mutant | | Descriptor: | MANGANESE (II) ION, PHOSPHATE ION, Protein LpdD | | Authors: | Gahloth, D, Leys, D. | | Deposit date: | 2023-07-27 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure of LpdD (H61A) mutant from Lactobacillus plantarum.
To Be Published
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8Q5L
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8PLX
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 34. | | Descriptor: | 4-(4-fluorophenyl)piperazine-1-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8Q62
 | | Early closed conformation of the g-tubulin ring complex | | Descriptor: | Gamma-tubulin complex component 2, Gamma-tubulin complex component 3, Gamma-tubulin complex component 4, ... | | Authors: | Llorca, O, Serna, M, Fernandez-Leiro, R. | | Deposit date: | 2023-08-10 | | Release date: | 2024-02-07 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Transition of human gamma-tubulin ring complex into a closed conformation during microtubule nucleation.
Science, 383, 2024
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8Q34
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide | | Authors: | MacLean, E.M, Gao, Q, Williams, E, Balcomb, B.H, von Delft, F, Bajusz, D, Keeley, A, Abranyi-Balogh, P, Koekemoer, L, Keseru, G.M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun Chem, 7, 2024
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8PH4
 | | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | | Deposit date: | 2023-06-18 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.
Acs Chem.Biol., 19, 2024
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8PL6
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 7. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, methyl (2~{S},4~{S})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLQ
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 27. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLD
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 14. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-Benzyl-2-methoxyacetamide, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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1BMZ
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8PL8
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 9. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLU
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 31. | | Descriptor: | 4-propan-2-yl-~{N}-pyridin-2-yl-benzamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLE
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 15. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLY
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 35. | | Descriptor: | 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PPW
 | | Structure of human PARK7 in complex with GK16S | | Descriptor: | (3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide, Parkinson disease protein 7 | | Authors: | Grethe, C, Gersch, M. | | Deposit date: | 2023-07-10 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8Q0R
 | | X-ray structure of MNEI mutant Mut9 (E23A, C41A, Y65R, S76Y) | | Descriptor: | ACETATE ION, Monellin chain B,Monellin chain A, SULFATE ION | | Authors: | Ferraro, G, Merlino, A, Lucignano, R, Picone, D. | | Deposit date: | 2023-07-29 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural insights and aggregation propensity of a super-stable monellin mutant: A new potential building block for protein-based nanostructured materials.
Int.J.Biol.Macromol., 254, 2024
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8PTQ
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5l | | Descriptor: | 1,2-ETHANEDIOL, Monoglyceride lipase, methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate | | Authors: | Butini, S, Grether, U, Benz, J, Leibrock, L, Maramai, S, Papa, A, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PEC
 | | OXA-48_Q5-CAZ. Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution | | Descriptor: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Beta-lactamase, CHLORIDE ION | | Authors: | Leiros, H.-K.S, Frohlich, C. | | Deposit date: | 2023-06-13 | | Release date: | 2024-02-14 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Epistasis arises from shifting the rate-limiting step during enzyme evolution of a beta-lactamase.
Nat Catal, 7, 2024
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8PQL
 | | K48-linked ubiquitin chain formation with a cullin-RING E3 ligase and Cdc34: NEDD8-CUL2-RBX1-ELOB/C-FEM1C with trapped UBE2R2-donor UB-acceptor UB-SIL1 peptide | | Descriptor: | 5-azanylpentan-2-one, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | | Authors: | Liwocha, J, Prabu, J.R, Kleiger, G, Schulman, B.A. | | Deposit date: | 2023-07-11 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Mechanism of millisecond Lys48-linked poly-ubiquitin chain formation by cullin-RING ligases.
Nat.Struct.Mol.Biol., 31, 2024
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8PL1
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 2. | | Descriptor: | 5-(methoxymethyl)-1,3,4-thiadiazol-2-amine, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8Q5H
 | | Human KMN network (outer kinetochore) | | Descriptor: | Kinetochore protein Spc24, Kinetochore protein Spc25, Kinetochore scaffold 1, ... | | Authors: | Raisch, T, Polley, S, Vetter, I, Musacchio, A, Raunser, S. | | Deposit date: | 2023-08-09 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Insights into human outer kinetochore assembly and force transmission from a structure-function analysis of the KMN network
To Be Published
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8PLG
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 17. | | Descriptor: | 2-(4-ethoxyphenyl)ethanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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