1CGS
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5W3K
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![BU of 5w3k by Molmil](/molmil-images/mine/5w3k) | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex NADPH, Mg2+ and CPD | Descriptor: | Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Patel, K.M, Teran, D, Zheng, S, Kandale, A, Schembri, M, McGeary, R.P, Schenk, G, Guddat, L.W. | Deposit date: | 2017-06-08 | Release date: | 2017-10-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.589 Å) | Cite: | Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity. Chemistry, 23, 2017
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1N0H
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![BU of 1n0h by Molmil](/molmil-images/mine/1n0h) | Crystal Structure of Yeast Acetohydroxyacid Synthase in Complex with a Sulfonylurea Herbicide, Chlorimuron Ethyl | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER, 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE, ... | Authors: | Pang, S.S, Guddat, L.W, Duggleby, R.G. | Deposit date: | 2002-10-14 | Release date: | 2003-01-07 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular basis of sulfonylurea herbicide inhibition of acetohydroxyacid synthase J.BIOL.CHEM., 278, 2003
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4YPO
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6DEO
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6DEQ
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![BU of 6deq by Molmil](/molmil-images/mine/6deq) | Crystal structure of Candida albicans acetohydroxyacid synthase in complex with the 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, Guddat, L.W. | Deposit date: | 2018-05-12 | Release date: | 2018-09-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.127 Å) | Cite: | Commercial AHAS-inhibiting herbicides are promising drug leads for the treatment of human fungal pathogenic infections. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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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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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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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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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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3BYB
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3D03
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![BU of 3d03 by Molmil](/molmil-images/mine/3d03) | 1.9A structure of Glycerophoshphodiesterase (GpdQ) from Enterobacter aerogenes | Descriptor: | COBALT (II) ION, Phosphohydrolase | Authors: | Hadler, K.S, Tanifum, E, Yip, S.H.-C, Miti, N, Guddat, L.W, Jackson, C.J, Gahan, L.R, Carr, P.D, Nguyen, K, Ollis, D.L, Hengge, A.C, Larrabee, J.A, Schenk, G. | Deposit date: | 2008-04-30 | Release date: | 2008-10-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Substrate-promoted formation of a catalytically competent binuclear center and regulation of reactivity in a glycerophosphodiesterase from Enterobacter aerogenes. J.Am.Chem.Soc., 130, 2008
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3D65
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![BU of 3d65 by Molmil](/molmil-images/mine/3d65) | Crystal structure of Textilinin-1, a Kunitz-type serine protease inhibitor from the Australian Common Brown snake venom, in complex with trypsin | Descriptor: | CALCIUM ION, Cationic trypsin, Textilinin | Authors: | Millers, E.-K.I, Masci, P.P, Lavin, M.F, de Jersey, J, Guddat, L.W. | Deposit date: | 2008-05-19 | Release date: | 2009-06-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal structure of Textilinin-1, a Kunitz-type serine protease inhibitor from the Australian Common Brown snake venom, in complex with trypsin To be Published
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8SWM
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8SXD
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8CY8
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8EPZ
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8EJ0
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6VO2
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![BU of 6vo2 by Molmil](/molmil-images/mine/6vo2) | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg, NADPH and inhibitor. | Descriptor: | 3-(methylsulfonyl)-2-oxopropanoic acid, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, ... | Authors: | Bayaraa, T, Patel, K.M, Guddat, L.W. | Deposit date: | 2020-01-29 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery, Synthesis and Evaluation of a Ketol-Acid Reductoisomerase Inhibitor. Chemistry, 26, 2020
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6VJ7
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![BU of 6vj7 by Molmil](/molmil-images/mine/6vj7) | Crystal structure of red kidney bean purple acid phosphatase in complex with adenosine 5'-(beta,gamma imido)triphosphate | 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, Schenk, G, Guddat, L.W, McGeary, R.P, Mitic, N, Furtado, A, Schulz, B.L, Henry, R.J, Schmidt, S. | Deposit date: | 2020-01-15 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 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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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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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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5BRN
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![BU of 5brn by Molmil](/molmil-images/mine/5brn) | Human HGPRT in complex with (S)-HPEPHx, an acyclic nucleoside phosphonate | Descriptor: | (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | Deposit date: | 2015-05-31 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases. Chemmedchem, 10, 2015
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