7M76
| Room Temperature XFEL Crystallography reveals asymmetry in the vicinity of the two phylloquinones in Photosystem I | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | Authors: | Keable, S.M, Simon, P.S, Kolsch, A, Kern, J, Yachandra, V.K, Zouni, A, Yano, J. | Deposit date: | 2021-03-26 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Room temperature XFEL crystallography reveals asymmetry in the vicinity of the two phylloquinones in photosystem I. Sci Rep, 11, 2021
|
|
2YHU
| Trypanosoma brucei PTR1 in complex with inhibitor WHF30 | Descriptor: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | Deposit date: | 2011-05-06 | Release date: | 2012-05-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery. ACS Omega, 2, 2017
|
|
2YHI
| Trypanosoma brucei PTR1 in complex with inhibitor WH16 | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | Authors: | Nerini, E, Dawson, A, Hunter, W.N, Costi, M.P. | Deposit date: | 2011-05-03 | Release date: | 2012-05-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery. ACS Omega, 2, 2017
|
|
5K6A
| Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1 | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Di Pisa, F, Dello lacono, L, Mangani, S. | Deposit date: | 2016-05-24 | Release date: | 2017-03-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Molecules, 22, 2017
|
|
5L42
| Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 3 | Descriptor: | (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2016-05-24 | Release date: | 2017-05-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Molecules, 22, 2017
|
|
5L4N
| Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2016-05-26 | Release date: | 2017-03-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity. Molecules, 22, 2017
|
|
6YD0
| XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, diferric state | Descriptor: | FE (III) ION, GLYCEROL, Methane monooxygenase, ... | Authors: | Srinivas, V, Hogbom, M. | Deposit date: | 2020-03-19 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States. J. Am. Chem. Soc., 142, 2020
|
|
6YDU
| XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, reoxidized diferric state, 10s O2 exposure. | Descriptor: | FE (III) ION, GLYCEROL, Methane monooxygenase, ... | Authors: | Srinivas, V, Hogbom, M. | Deposit date: | 2020-03-21 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States. J. Am. Chem. Soc., 142, 2020
|
|
6YDI
| XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, diferrous state | Descriptor: | FE (II) ION, GLYCEROL, Methane monooxygenase, ... | Authors: | Srinivas, V, Hogbom, M. | Deposit date: | 2020-03-20 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States. J. Am. Chem. Soc., 142, 2020
|
|
6Y0P
| isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods | Descriptor: | FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | Authors: | Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J. | Deposit date: | 2020-02-10 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis. Sci Adv, 7, 2021
|
|
6YY3
| XFEL structure of the Soluble methane monooxygenase hydroxylase and regulatory subunit complex, from Methylosinus trichosporium OB3b, t=0 diferrous state prior to oxygen activation | Descriptor: | FE (II) ION, GLYCEROL, Methane monooxygenase, ... | Authors: | Srinivas, V, Hogbom, M. | Deposit date: | 2020-05-04 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States. J. Am. Chem. Soc., 142, 2020
|
|
6HNR
| Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) | Descriptor: | 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-09-17 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
|
|
6HNC
| Trypanosoma brucei PTR1 in complex with cycloguanil | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-09-14 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
|
|
6HOW
| Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219). | Descriptor: | (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-09-18 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
|
|
6RXC
| Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
6RX5
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 1 (NMT-C0003) | Descriptor: | ACETATE ION, GLYCEROL, METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
6RX0
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013) | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
6RX6
| Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026) | Descriptor: | ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-06-07 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. J.Med.Chem., 65, 2022
|
|
6P58
| Dark and Steady State-Illuminated Crystal Structure of Cyanobacteriochrome Receptor PixJ at 150K | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Methyl-accepting chemotaxis protein, ... | Authors: | Clinger, J.A, Miller, M.D, Buirgie, E.S, Vierstra, R.D, Phillips Jr, G.N. | Deposit date: | 2019-05-29 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6PRY
| X-ray crystal structure of the blue-light absorbing state of PixJ from Thermosynechococcus elongatus by serial femtosecond crystallographic analysis | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Burgie, E.S, Clinger, J.A, Miller, M.D, Phillips Jr, G.N, Vierstra, R.D, Orville, A.M, Kern, J.F. | Deposit date: | 2019-07-12 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6PRU
| Photoconvertible crystals of PixJ from Thermosynechococcus elongatus | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Burgie, E.S, Clinger, J.A, Miller, M.D, Phillips Jr, G.N, Vierstra, R.D. | Deposit date: | 2019-07-11 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.539 Å) | Cite: | Photoreversible interconversion of a phytochrome photosensory module in the crystalline state. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6GDO
| Trypanosoma brucei PTR1 in complex with inhibitor 2g (F240) | Descriptor: | ACETATE ION, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-24 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
|
|
6GCK
| Trypanosoma brucei PTR1 in complex with inhibitor 1e (F206) | Descriptor: | 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
|
|
6GCQ
| Trypanosoma brucei PTR1 in complex with inhibitor 2b (F192) | Descriptor: | 6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pozzi, C, Landi, G, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
|
|
6GCL
| Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020) | Descriptor: | 6-methylsulfonyl-1,3-benzothiazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-04-18 | Release date: | 2019-04-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections. J.Med.Chem., 62, 2019
|
|