1UQR
 
 | | Type II 3-dehydroquinate dehydratase (DHQase) from Actinobacillus pleuropneumoniae | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Maes, D, Gonzalez-Ramirez, L.A, Lopez-Jaramillo, J, Yu, B, De Bondt, H, Zegers, I, Afonina, E, Garcia-Ruiz, J.M, Gulnik, S. | | Deposit date: | 2003-10-16 | | Release date: | 2003-10-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Study of the Type II 3-Dehydroquinate Dehydratase from Actinobacillus Pleuropneumoniae
Acta Crystallogr.,Sect.D, 60, 2004
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4FE6
 | | Crystal Structure of HIV-1 Protease in Complex with an enamino-oxindole inhibitor | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, HIV protease | | Authors: | Silva, A.M, Eissenstat, M, Guerassina, T, Gulnik, S, Afonina, E, Yu, B, Erickson, J, Ludke, D, Yokoe, H. | | Deposit date: | 2012-05-29 | | Release date: | 2012-07-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enamino-oxindole HIV protease inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3T6F
 | | Biotin complex of Y54F core streptavidin | | Descriptor: | BIOTIN, BIOTIN-D-SULFOXIDE, GLYCEROL, ... | | Authors: | Baugh, L, Le Trong, I, Cerutti, D.S, Mehta, N, Gulich, S, Stayton, P.S, Stenkamp, R.E, Lybrand, T.P. | | Deposit date: | 2011-07-28 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Second-Contact Shell Mutation Diminishes Streptavidin-Biotin Binding Affinity through Transmitted Effects on Equilibrium Dynamics.
Biochemistry, 51, 2012
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1IB1
 | | CRYSTAL STRUCTURE OF THE 14-3-3 ZETA:SEROTONIN N-ACETYLTRANSFERASE COMPLEX | | Descriptor: | 14-3-3 ZETA ISOFORM, COA-S-ACETYL TRYPTAMINE, SEROTONIN N-ACETYLTRANSFERASE | | Authors: | Obsil, T, Ghirlando, R, Klein, D.C, Ganguly, S, Dyda, F. | | Deposit date: | 2001-03-26 | | Release date: | 2001-05-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the 14-3-3zeta:serotonin N-acetyltransferase complex. a role for scaffolding in enzyme regulation.
Cell(Cambridge,Mass.), 105, 2001
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9FPM
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8BJT
 | | Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one | | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Musil, D, Liu-Bujalski, L. | | Deposit date: | 2022-11-06 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.188 Å) | | Cite: | Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Acs Med.Chem.Lett., 14, 2023
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8BJU
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4WCF
 | | Trypanosoma brucei PTR1 in complex with inhibitor 9 | | Descriptor: | 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 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
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4WCD
 | | Trypanosoma brucei PTR1 in complex with inhibitor 10 | | Descriptor: | 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Di Pisa, F, Pozzi, C. | | Deposit date: | 2014-09-04 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.68 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
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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
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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
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7O2V
 | | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | | Authors: | Garau, G. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Eur.J.Med.Chem., 226, 2021
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6FEB
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-31 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1086
To be published
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6FDX
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, FORMIC ACID, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1086
To be published
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7M78
 | | 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: | 2024-12-25 | | 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
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7M75
 | | 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Room temperature XFEL crystallography reveals asymmetry in the vicinity of the two phylloquinones in photosystem I.
Sci Rep, 11, 2021
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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: | 2024-11-13 | | 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
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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
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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
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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
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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
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8OF2
 | | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | | Deposit date: | 2023-03-13 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents.
Eur.J.Med.Chem., 264, 2023
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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
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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
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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: | 2024-10-09 | | 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
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