8DXE
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXI
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXK
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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4GAB
 | | Human AKR1B10 mutant V301L complexed with NADP+ and fidarestat | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldo-keto reductase family 1 member B10, CHLORIDE ION, ... | | Authors: | Cousido-Siah, A, Ruiz Figueras, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2012-07-25 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5971 Å) | | Cite: | X-ray structure of the V301L aldo-keto reductase 1B10 complexed with NADP(+) and the potent aldose reductase inhibitor fidarestat: Implications for inhibitor binding and selectivity.
Chem.Biol.Interact, 202, 2013
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8UUF
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun11941 | | Descriptor: | ACETATE ION, CHLORIDE ION, N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide, ... | | Authors: | Ansari, A, Tan, B, Riuz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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2PEV
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution exceeds concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-03 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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2PF8
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is equal to concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-04 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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2PFH
 | | Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is less than concentration of IDD594. | | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | | Deposit date: | 2007-04-05 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase.
Proteins, 80, 2012
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8SXT
 | | Structure of LINE-1 ORF2p with template:primer hybrid | | Descriptor: | DNA primer, LINE-1 retrotransposable element ORF2 protein, MAGNESIUM ION, ... | | Authors: | van Eeuwen, T, Taylor, M.S, Rout, M.P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structures, functions and adaptations of the human LINE-1 ORF2 protein.
Nature, 626, 2024
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8SXU
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7SEP
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8C8J
 | | Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, ... | | Authors: | Nichols, C.E, Walpole, T.B, Baldwin, E. | | Deposit date: | 2023-01-20 | | Release date: | 2023-12-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures, functions and adaptations of the human LINE-1 ORF2 protein.
Nature, 626, 2024
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