5OUJ
 
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | | Descriptor: | 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 | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | 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
|
|
5OUK
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | | Descriptor: | 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 | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-24 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.959 Å) | | Cite: | 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
|
|
5OU0
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | | Descriptor: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | Deposit date: | 2017-08-23 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | 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
|
|
7SJX
 | | Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein | | Descriptor: | Gag-Pol polyprotein | | Authors: | Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.K, Ruiz, F.X. | | Deposit date: | 2021-10-19 | | Release date: | 2022-07-27 | | Last modified: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation.
Sci Adv, 8, 2022
|
|
7KSE
 | | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase CSH mutant (selenomethionine-labeled) | | Descriptor: | CALCIUM ION, Peptidase A9/Reverse transcriptase/RNase H | | Authors: | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | | Deposit date: | 2020-11-21 | | Release date: | 2021-08-11 | | Last modified: | 2021-09-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT).
Viruses, 13, 2021
|
|
7KSF
 | | Crystal structure of Prototype Foamy Virus Protease-Reverse Transcriptase (native) | | Descriptor: | CALCIUM ION, Protease/Reverse transcriptase/ribonuclease H | | Authors: | Harrison, J.J.E.K, Das, K, Ruiz, F.X, Arnold, E. | | Deposit date: | 2020-11-21 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structure of a Retroviral Polyprotein: Prototype Foamy Virus Protease-Reverse Transcriptase (PR-RT).
Viruses, 13, 2021
|
|
7LQU
 | | Crystal Structure of HIV-1 RT in Complex with NBD-14075 | | Descriptor: | Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... | | Authors: | Losada, N, Ruiz, F.X, Gruber, K, Das, K, Arnold, E. | | Deposit date: | 2021-02-15 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
J.Med.Chem., 64, 2021
|
|
7LPX
 | | Crystal Structure of HIV-1 RT in Complex with NBD-14270 | | Descriptor: | Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... | | Authors: | Losada, N, Ruiz, F.X, Arnold, E. | | Deposit date: | 2021-02-12 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
J.Med.Chem., 64, 2021
|
|
7LPW
 | | Crystal Structure of HIV-1 RT in Complex with NBD-14189 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase p51, ... | | Authors: | Losada, N, Ruiz, F.X, Arnold, E. | | Deposit date: | 2021-02-12 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
J.Med.Chem., 64, 2021
|
|
4WK9
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.102 Å) | | Cite: | 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
|
|
4WJX
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution | | Descriptor: | Chitotriosidase-1, L(+)-TARTARIC ACID | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-01 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | 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
|
|
4WKH
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 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
|
|
4WEV
 | | Crystal structure of human AKR1B10 complexed with NADP+ and sulindac | | Descriptor: | 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 | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A. | | Deposit date: | 2014-09-11 | | Release date: | 2015-01-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.453 Å) | | Cite: | Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
|
|
4WKF
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (2.5mM) at 1.10 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.101 Å) | | Cite: | 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
|
|
4WKA
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 0.95 A resolution | | Descriptor: | Chitotriosidase-1, L(+)-TARTARIC ACID | | Authors: | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | Deposit date: | 2014-10-02 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | 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
|
|
4XR8
 | | Crystal structure of the HPV16 E6/E6AP/p53 ternary complex at 2.25 A resolution | | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Martinez-Zapien, D, Ruiz, F.X, Mitschler, A, Podjarny, A, Trave, G, Zanier, K. | | Deposit date: | 2015-01-20 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure of the E6/E6AP/p53 complex required for HPV-mediated degradation of p53.
Nature, 529, 2016
|
|
5HBF
 | | Crystal structure of human full-length chitotriosidase (CHIT1) | | Descriptor: | Chitotriosidase-1, GLYCEROL | | Authors: | Fadel, F, Zhao, Y, Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-Ray Crystal Structure of the Full Length Human Chitotriosidase (CHIT1) Reveals Features of Its Chitin Binding Domain.
Plos One, 11, 2016
|
|
8DX2
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 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
|
|
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
|
|
8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | 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 (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
|
|
8DXG
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-(trifluoromethyl)pyridin-2-one, ... | | 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 (2.1 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
|
|
8DXL
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 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 (2.25 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
|
|
8DXH
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ... | | 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 (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
|
|
8DX3
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 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 (2.06 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
|
|
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
|
|
