4WJX
 
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution | | 分子名称: | Chitotriosidase-1, L(+)-TARTARIC ACID | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-01 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM
Acta Crystallogr.,Sect.D, 71, 2015
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4WK9
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.102 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4WKH
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4WEV
 | | Crystal structure of human AKR1B10 complexed with NADP+ and sulindac | | 分子名称: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A. | | 登録日 | 2014-09-11 | | 公開日 | 2015-01-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.453 Å) | | 主引用文献 | Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
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4WKF
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (2.5mM) at 1.10 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.101 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4WKA
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 0.95 A resolution | | 分子名称: | Chitotriosidase-1, L(+)-TARTARIC ACID | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4XR8
 | | Crystal structure of the HPV16 E6/E6AP/p53 ternary complex at 2.25 A resolution | | 分子名称: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Martinez-Zapien, D, Ruiz, F.X, Mitschler, A, Podjarny, A, Trave, G, Zanier, K. | | 登録日 | 2015-01-20 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structure of the E6/E6AP/p53 complex required for HPV-mediated degradation of p53.
Nature, 529, 2016
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4QXI
 | | Crystal structure of human AR complexed with NADP+ and AK198 | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | 著者 | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D. | | 登録日 | 2014-07-21 | | 公開日 | 2015-07-22 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (0.867 Å) | | 主引用文献 | The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10, 2015
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5OUJ
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | | 分子名称: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | 登録日 | 2017-08-24 | | 公開日 | 2018-05-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.96 Å) | | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OUK
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | | 分子名称: | 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | 登録日 | 2017-08-24 | | 公開日 | 2018-05-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.959 Å) | | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OU0
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | | 分子名称: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | 登録日 | 2017-08-23 | | 公開日 | 2018-05-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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7KSE
 | | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase CSH mutant (selenomethionine-labeled) | | 分子名称: | CALCIUM ION, Peptidase A9/Reverse transcriptase/RNase H | | 著者 | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | | 登録日 | 2020-11-21 | | 公開日 | 2021-08-11 | | 最終更新日 | 2021-09-08 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT).
Viruses, 13, 2021
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7KSF
 | | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase (native) | | 分子名称: | CALCIUM ION, Protease/Reverse transcriptase/ribonuclease H | | 著者 | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | | 登録日 | 2020-11-21 | | 公開日 | 2021-08-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT).
Viruses, 13, 2021
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7LQU
 | | Crystal Structure of HIV-1 RT in Complex with NBD-14075 | | 分子名称: | Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... | | 著者 | Losada, N, Ruiz, F.X, Gruber, K, Das, K, Arnold, E. | | 登録日 | 2021-02-15 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
J.Med.Chem., 64, 2021
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7LPX
 | | Crystal Structure of HIV-1 RT in Complex with NBD-14270 | | 分子名称: | Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... | | 著者 | Losada, N, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-12 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
J.Med.Chem., 64, 2021
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7LPW
 | | Crystal Structure of HIV-1 RT in Complex with NBD-14189 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase p51, ... | | 著者 | Losada, N, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-12 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
J.Med.Chem., 64, 2021
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7SJX
 | | Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein | | 分子名称: | Gag-Pol polyprotein | | 著者 | Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.K, Ruiz, F.X. | | 登録日 | 2021-10-19 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-08-16 | | 実験手法 | ELECTRON MICROSCOPY (8.2 Å) | | 主引用文献 | Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation.
Sci Adv, 8, 2022
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5HBF
 | | Crystal structure of human full-length chitotriosidase (CHIT1) | | 分子名称: | Chitotriosidase-1, GLYCEROL | | 著者 | Fadel, F, Zhao, Y, Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | 登録日 | 2015-12-31 | | 公開日 | 2016-05-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | X-Ray Crystal Structure of the Full Length Human Chitotriosidase (CHIT1) Reveals Features of Its Chitin Binding Domain.
Plos One, 11, 2016
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5LIK
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK181 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | 登録日 | 2016-07-14 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIY
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK204 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | 登録日 | 2016-07-15 | | 公開日 | 2016-10-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIX
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK184 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | 登録日 | 2016-07-15 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIU
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor IDD388 | | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, ... | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | 登録日 | 2016-07-15 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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5LIW
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A. | | 登録日 | 2016-07-15 | | 公開日 | 2016-07-27 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
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8DX2
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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