5YPT
 
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5WOT
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6AN6
 | | Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-72 | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine | | Authors: | Shaw, G.X, Shi, G, Ji, X. | | Deposit date: | 2017-08-12 | | Release date: | 2018-08-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bisubstrate analogue inhibitors of HPPK: Transition state mimetics
to be published
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5JO0
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-05-01 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JBI
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-13 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JNL
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC54 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-30 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JAZ
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC51 and manganese | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, FORMIC ACID, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-12 | | Release date: | 2016-08-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JMP
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC57 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-29 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5UE2
 | | proMMP-7 with heparin octasaccharide bridging between domains | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, CALCIUM ION, Matrilysin, ... | | Authors: | Fulcher, Y.G, Prior, S.H, Linhardt, R.J, Van Doren, S.R. | | Deposit date: | 2016-12-29 | | Release date: | 2017-07-19 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Glycan Activation of a Sheddase: Electrostatic Recognition between Heparin and proMMP-7.
Structure, 25, 2017
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6G1O
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4WLB
 | | Crystal structure of RORc in complex with a partial inverse agonist compound | | Descriptor: | L(+)-TARTARIC ACID, N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide, Nuclear receptor ROR-gamma, ... | | Authors: | Boenig, G, Hymowitz, S.G, Kiefer, J.R. | | Deposit date: | 2014-10-07 | | Release date: | 2014-11-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | A reversed sulfonamide series of selective RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
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4WRN
 | | Crystal structure of the polymerization region of human uromodulin/Tamm-Horsfall protein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltose-binding periplasmic protein,Uromodulin, ZINC ION, ... | | Authors: | Bokhove, M, De Sanctis, D, Jovine, L. | | Deposit date: | 2014-10-24 | | Release date: | 2016-01-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | A structured interdomain linker directs self-polymerization of human uromodulin.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4YN4
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5JMW
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC50 and manganese | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-29 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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4YA8
 | | structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor PG394 | | Descriptor: | GLYCEROL, N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide, Plasmepsin-2 | | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | | Deposit date: | 2015-02-17 | | Release date: | 2015-12-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.301 Å) | | Cite: | Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
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5L06
 | | Solution Structure of a DNA Dodecamer with 5-methylcytosine at the 3rd Position | | Descriptor: | DNA (5'-D(*CP*GP*(5CM)P*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | | Authors: | Miears, H.L, Hoppins, J.J, Gruber, D.R, Kasymov, R.D, Zharkov, D.O, Smirnov, S.L. | | Deposit date: | 2016-07-26 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Oxidative damage to epigenetically methylated sites affects DNA stability, dynamics and enzymatic demethylation.
Nucleic Acids Res., 46, 2018
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4YMN
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5JC1
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-14 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5L2G
 | | Solution Structure of a DNA Dodecamer with 5-methylcytosine at the 9th Position | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(5CM)P*GP*CP*G)-3') | | Authors: | Miears, H.L, Hoppins, J.J, Gruber, D.R, Kasymov, R.D, Johnson, E.C, Zharkov, D.O, Smirnov, S.L. | | Deposit date: | 2016-08-01 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Oxidative damage to epigenetically methylated sites affects DNA stability, dynamics and enzymatic demethylation.
Nucleic Acids Res., 46, 2018
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6AN4
 | | Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-39 (J1F) | | Descriptor: | ((2-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxamido)-N-(2-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)acetamido)methyl)phosphonic acid, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, CHLORIDE ION | | Authors: | Shaw, G.X, Shi, G, Ji, X. | | Deposit date: | 2017-08-12 | | Release date: | 2018-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bisubstrate analog inhibitors of HPPK: Transition state mimetics
to be published
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4YMM
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4Z22
 | | structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A | | Descriptor: | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one, Plasmepsin-2 | | Authors: | Recacha, R, Leitans, J, Tars, K, Jaudzems, K. | | Deposit date: | 2015-03-28 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Fragment-Based Discovery of 2-Aminoquinazolin-4(3H)-ones As Novel Class Nonpeptidomimetic Inhibitors of the Plasmepsins I, II, and IV.
J.Med.Chem., 59, 2016
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7XO0
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6GWV
 | | Molybdenum storage protein without polymolybdate clusters and ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Molybdenum storage protein subunit alpha, ... | | Authors: | Ermler, U, Poppe, J, Bruenle, S. | | Deposit date: | 2018-06-26 | | Release date: | 2018-11-07 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The Molybdenum Storage Protein: A soluble ATP hydrolysis-dependent molybdate pump.
FEBS J., 285, 2018
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7KDO
 | | Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-73 | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine | | Authors: | Shaw, G.X, Shi, G, Ji, X. | | Deposit date: | 2020-10-09 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Bisubstrate inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: Transition state analogs for high affinity binding.
Bioorg.Med.Chem., 29, 2021
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