1CGS
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![BU of 1cgs by Molmil](/molmil-images/mine/1cgs) | |
3BYB
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![BU of 3byb by Molmil](/molmil-images/mine/3byb) | |
4YPO
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![BU of 4ypo by Molmil](/molmil-images/mine/4ypo) | |
7OV3
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![BU of 7ov3 by Molmil](/molmil-images/mine/7ov3) | Crystal structure of pig purple acid phosphatase in complex with Maybridge fragment CC063346, dimethyl sulfoxide and citrate | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2021-06-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach. Chemmedchem, 16, 2021
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7OV2
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![BU of 7ov2 by Molmil](/molmil-images/mine/7ov2) | Crystal structure of pig purple acid phosphatase in complex with L-glutamine, (poly)ethylene glycol fragments and glycerol | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, FE (III) ION, ... | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2021-06-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach. Chemmedchem, 16, 2021
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7OV8
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![BU of 7ov8 by Molmil](/molmil-images/mine/7ov8) | Crystal structure of pig purple acid phosphatase in complex with 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) and glycerol | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2021-06-14 | Release date: | 2022-03-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach. Chemmedchem, 16, 2021
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3SO7
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![BU of 3so7 by Molmil](/molmil-images/mine/3so7) | Organophoshatedegrading enzyme (OpdA)-phosphate complex | Descriptor: | COBALT (II) ION, PHOSPHATE ION, Phosphotriesterase, ... | Authors: | Ely, F, Pedroso, M, Gahan, L.R, Ollis, D.L, Guddat, L.W, Schenk, G. | Deposit date: | 2011-06-30 | Release date: | 2011-12-07 | Last modified: | 2018-04-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Phosphate-bound structure of an organophosphate-degrading enzyme from Agrobacterium radiobacter. J.Inorg.Biochem., 106, 2011
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8BRN
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![BU of 8brn by Molmil](/molmil-images/mine/8brn) | Crystal structure of red kidney bean purple acid phosphatase in complex with an alpha-aminonaphthylmethylphosphonic acid inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feder, D, Hussein, W.M, Guddat, L.W, Schenk, G. | Deposit date: | 2022-11-23 | Release date: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of an alpha-aminonaphthylmethylphosphonic acid inhibitor of purple acid phosphatase using rational structure-based design approaches. Eur.J.Med.Chem., 254, 2023
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7KE2
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![BU of 7ke2 by Molmil](/molmil-images/mine/7ke2) | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+ and NSC116565 | Descriptor: | 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION | Authors: | Kurz, J.L, Patel, K.P, Guddat, L.W. | Deposit date: | 2020-10-09 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Discovery of a Pyrimidinedione Derivative with Potent Inhibitory Activity against Mycobacterium tuberculosis Ketol-Acid Reductoisomerase. Chemistry, 27, 2021
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7KH7
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![BU of 7kh7 by Molmil](/molmil-images/mine/7kh7) | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+, NADPH, and NSC116565 | Descriptor: | 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, ... | Authors: | Kurz, J.L, Patel, K.P, Guddat, L.W. | Deposit date: | 2020-10-20 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Discovery of a Pyrimidinedione Derivative with Potent Inhibitory Activity against Mycobacterium tuberculosis Ketol-Acid Reductoisomerase. Chemistry, 27, 2021
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3OQE
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![BU of 3oqe by Molmil](/molmil-images/mine/3oqe) | Structure of OpdA mutant Y257F | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, Phosphotriesterase | Authors: | Ely, F, Guddat, L.W, Ollis, D.L, Schenk, G. | Deposit date: | 2010-09-02 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The organophosphate-degrading enzyme from Agrobacterium radiobacter displays mechanistic flexibility for catalysis. Biochem.J., 432, 2010
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3OOD
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![BU of 3ood by Molmil](/molmil-images/mine/3ood) | Structure of OpdA Y257F mutant soaked with diethyl 4-methoxyphenyl phosphate for 20 hours. | Descriptor: | COBALT (II) ION, DIETHYL 4-METHOXYPHENYL PHOSPHATE, Phosphotriesterase | Authors: | Ely, F, Guddat, L.W, Ollis, D.L, Schenk, G. | Deposit date: | 2010-08-31 | Release date: | 2011-11-02 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | The organophosphate-degrading enzyme from Agrobacterium radiobacter displays mechanistic flexibility for catalysis. Biochem.J., 432, 2010
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8CY8
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![BU of 8cy8 by Molmil](/molmil-images/mine/8cy8) | |
8EJ0
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![BU of 8ej0 by Molmil](/molmil-images/mine/8ej0) | |
8EPZ
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![BU of 8epz by Molmil](/molmil-images/mine/8epz) | |
3ULK
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![BU of 3ulk by Molmil](/molmil-images/mine/3ulk) | E. coli Ketol-acid reductoisomerase in complex with NADPH and Mg2+ | Descriptor: | Ketol-acid reductoisomerase, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Wong, S.H, Lonhienne, T.G.A, Winzor, D.J, Schenk, G, Guddat, L.W. | Deposit date: | 2011-11-11 | Release date: | 2012-10-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Bacterial and plant ketol-acid reductoisomerases have different mechanisms of induced fit during the catalytic cycle J.Mol.Biol., 424, 2012
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4DT2
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![BU of 4dt2 by Molmil](/molmil-images/mine/4dt2) | Crystal structure of red kidney bean purple acid phosphatase in complex with Maybridge fragment CC27209 | Descriptor: | (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feder, D, Hussein, W.M, Clayton, D.J, Kan, M, Schenk, G, McGeary, R.P, Guddat, L.W. | Deposit date: | 2012-02-20 | Release date: | 2012-09-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics. Chem.Biol.Drug Des., 80, 2012
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4DSY
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![BU of 4dsy by Molmil](/molmil-images/mine/4dsy) | Crystal structure of red kidney bean purple acid phosphatase in complex with Maybridge fragment CC24201 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-phenylpyridine-3-carboxylic acid, ... | Authors: | Feder, D, Hussein, W.M, Clayton, D.J, Kan, M, Schenk, G, McGeary, R.P, Guddat, L.W. | Deposit date: | 2012-02-20 | Release date: | 2012-09-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics. Chem.Biol.Drug Des., 80, 2012
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4DHL
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![BU of 4dhl by Molmil](/molmil-images/mine/4dhl) | Crystal structure of red kidney bean purple acid phosphatase in complex with Maybridge fragment MO07123 | Descriptor: | 1,2-ETHANEDIOL, 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feder, D, Clayton, D.J, Hussein, W.M, Schenk, G, McGeary, R, Guddat, L.W. | Deposit date: | 2012-01-29 | Release date: | 2012-12-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of purple acid phosphatase inhibitors by fragment-based screening: promising new leads for osteoporosis therapeutics. Chem.Biol.Drug Des., 80, 2012
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1FVJ
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![BU of 1fvj by Molmil](/molmil-images/mine/1fvj) | |
1FVK
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![BU of 1fvk by Molmil](/molmil-images/mine/1fvk) | |
6PY9
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![BU of 6py9 by Molmil](/molmil-images/mine/6py9) | Crystal structure of red kidney bean purple acid phosphatase in complex with adenosine diphosphate metavanadate | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ADP METAVANADATE, ... | Authors: | Feder, D, Schenk, G, Guddat, L.W, McGeary, R.P, Mitic, N, Furtado, A, Schulz, B.L, Henry, R.J, Schmidt, S. | Deposit date: | 2019-07-29 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural elements that modulate the substrate specificity of plant purple acid phosphatases: Avenues for improved phosphorus acquisition in crops. Plant Sci., 294, 2020
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6OFD
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![BU of 6ofd by Molmil](/molmil-images/mine/6ofd) | The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P, Kan, M.W. | Deposit date: | 2019-03-29 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis. Eur.J.Med.Chem., 182, 2019
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6OF5
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![BU of 6of5 by Molmil](/molmil-images/mine/6of5) | The crystal structure of dodecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, FE (III) ION, ... | Authors: | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P. | Deposit date: | 2019-03-28 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis. Eur.J.Med.Chem., 182, 2019
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5WJ1
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![BU of 5wj1 by Molmil](/molmil-images/mine/5wj1) | Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a triazolopyrimidine herbicide, penoxsulam | Descriptor: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide, Acetolactate synthase, ... | Authors: | Garcia, M.D, Lonhienne, T, Guddat, L.W. | Deposit date: | 2017-07-21 | Release date: | 2018-02-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.522 Å) | Cite: | Structural insights into the mechanism of inhibition of AHAS by herbicides. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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