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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6HWR
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![BU of 6hwr by Molmil](/molmil-images/mine/6hwr) | Red kidney bean purple acid phosphatase in complex with adenosine divanadate | 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, Gahan, L.R, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2018-10-13 | Release date: | 2019-04-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | The Binding Mode of an ADP Analogue to a Metallohydrolase Mimics the Likely Transition State. Chembiochem, 20, 2019
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6DQH
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![BU of 6dqh by Molmil](/molmil-images/mine/6dqh) | Cronobacter sakazakii (Enterobacter sakazakii) Metallo-beta-lactamse HARLDQ motif | Descriptor: | Beta-lactamase, PHOSPHATE ION, ZINC ION | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | Deposit date: | 2018-06-11 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.104 Å) | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse Protein Cell, 2020
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6DQ2
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![BU of 6dq2 by Molmil](/molmil-images/mine/6dq2) | Cronobacter sakazakii (Enterobacter sakazakii) Metallo-beta-lactamse HARLDQ motif mutant S60 | Descriptor: | Beta-lactamase, PHOSPHATE ION | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | Deposit date: | 2018-06-10 | Release date: | 2019-06-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.158 Å) | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse Protein Cell, 2020
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6DN4
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![BU of 6dn4 by Molmil](/molmil-images/mine/6dn4) | Cronobacter sakazakii (Enterobacter sakazakii) Metallo-beta-lactamse HARLDQ motif | Descriptor: | Beta-lactamase | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | Deposit date: | 2018-06-06 | Release date: | 2019-06-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse Protein Cell, 2020
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6NC5
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![BU of 6nc5 by Molmil](/molmil-images/mine/6nc5) | Cronobacter sakazakii (Enterobacter sakazakii) Metallo-beta-lactamse HARLDQ motif | Descriptor: | ACETATE ION, Beta-lactamase, PHOSPHATE ION, ... | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | Deposit date: | 2018-12-10 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.074 Å) | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse. Protein Cell, 11, 2020
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1J1A
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![BU of 1j1a by Molmil](/molmil-images/mine/1j1a) | PANCREATIC SECRETORY PHOSPHOLIPASE A2 (IIa) WITH ANTI-INFLAMMATORY ACTIVITY | Descriptor: | (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)-PENTANOIC ACID, CALCIUM ION, Phospholipase A2 | Authors: | Hansford, K.A, Reid, R.C, Clark, C.I, Tyndall, J.D.A, Whitehouse, M.W, Guthrie, T, McGeary, R.P, Schafer, K, Martin, J.L, Fairlie, D.P. | Deposit date: | 2002-12-03 | Release date: | 2003-03-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | D-Tyrosine as a Chiral Precusor to Potent Inhibitors of Human Nonpancreatic Secretory Phospholipase A2 (IIa) with Antiinflammatory Activity Chembiochem, 4, 2003
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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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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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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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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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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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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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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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6AQJ
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![BU of 6aqj by Molmil](/molmil-images/mine/6aqj) | Crystal structures of Staphylococcus aureus ketol-acid reductoisomerase in complex with two transition state analogs that have biocidal activity. | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Ketol-acid reductoisomerase (NADP(+)), ... | Authors: | Patel, K.M, Teran, D, Zheng, S, Gracia, M, Lv, Y, Schembri, M.A, McGeary, R.P, Schenk, G, Guddat, L.W. | Deposit date: | 2017-08-20 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.373 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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6DR8
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![BU of 6dr8 by Molmil](/molmil-images/mine/6dr8) | Metallo-beta-lactamase from Cronobacter sakazakii (Enterobacter sakazakii) HARLDQ motif mutant S60/R118H/Q121H/K254H | Descriptor: | (2-hydroxyethoxy)acetaldehyde, Beta-lactamase, PHOSPHATE ION, ... | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | Deposit date: | 2018-06-11 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.476 Å) | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse Protein Cell, 2020
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6C55
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![BU of 6c55 by Molmil](/molmil-images/mine/6c55) | Crystal structure of Staphylococcus aureus Ketol-acid Reductosimerrase with hydroxyoxamate inhibitor 3 | Descriptor: | (cyclohexylamino)(oxo)acetic acid, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION, ... | Authors: | Kandale, A, Patel, K.M, Zheng, S, You, L, Guddat, L.W, Schenk, G, Schmbri, M, McGeary, R.P. | Deposit date: | 2018-01-14 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Design, synthesis, in vitro activity and crystallisation of novel N-isopropyl-N-hydroxyoxamate derivatives as ketol-acid reductoisomerase (KARI) inhibitors To Be Published
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6C5N
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![BU of 6c5n by Molmil](/molmil-images/mine/6c5n) | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 1 | Descriptor: | (cyclopentylamino)(oxo)acetic acid, IMIDAZOLE, Ketol-acid reductoisomerase (NADP(+)), ... | Authors: | Kandale, A, Patel, K.M, Zheng, S, You, L, Guddat, L.W, Schenk, G, Schembri, M.A, McGeary, R.P. | Deposit date: | 2018-01-16 | Release date: | 2019-01-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.673 Å) | Cite: | Design, synthesis, in vitro activity and crystallisation of novel N-isopropyl-N-hydroxyoxamate derivatives as ketol-acid reductosiomerase (KARI) inhibitor To Be Published
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