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7OV2
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BU of 7ov2 by Molmil
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
7OV3
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BU of 7ov3 by Molmil
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
7OV8
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BU of 7ov8 by Molmil
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
6PY9
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BU of 6py9 by Molmil
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
6AQJ
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BU of 6aqj by Molmil
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
1J1A
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BU of 1j1a by Molmil
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
6HWR
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BU of 6hwr by Molmil
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
6OFD
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BU of 6ofd by Molmil
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
6OF5
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BU of 6of5 by Molmil
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
4DT2
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BU of 4dt2 by Molmil
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
4DSY
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BU of 4dsy by Molmil
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
5W3K
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BU of 5w3k by Molmil
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
6VJ7
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BU of 6vj7 by Molmil
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
6C55
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BU of 6c55 by Molmil
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
6C5N
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BU of 6c5n by Molmil
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
1KQU
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BU of 1kqu by Molmil
Human phospholipase A2 complexed with a substrate anologue
Descriptor: 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID, CALCIUM ION, Phospholipase A2, ...
Authors:Tyndall, J.D, Martin, J.L.
Deposit date:2002-01-07
Release date:2003-11-11
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:D-Tyrosine as a chiral precusor to potent inhibitors of human nonpancreatic secretory phospholipase A2 (IIa) with antiinflammatory activity.
Chembiochem, 4, 2003
6NC5
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BU of 6nc5 by Molmil
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
6WO1
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BU of 6wo1 by Molmil
Hybrid acetohydroxyacid synthase complex structure with Cryptococcus neoformans AHAS catalytic subunit and Saccharomyces cerevisiae AHAS regulatory subunit
Descriptor: 2-methylpyrimidin-4-amine, Acetohydroxyacid synthase catalytic subunit, Acetohydroxyacid synthase regulatory subunit, ...
Authors:Guddat, L.W, Lonhienne, T.
Deposit date:2020-04-23
Release date:2020-07-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structures of fungal and plant acetohydroxyacid synthases.
Nature, 586, 2020
4DHL
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BU of 4dhl by Molmil
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
8BRN
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BU of 8brn by Molmil
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
8CY8
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BU of 8cy8 by Molmil
apo form Cryo-EM structure of Campylobacter jejune ketol-acid reductoisommerase crosslinked by Glutaraldehyde
Descriptor: Ketol-acid reductoisomerase (NADP(+)), PENTANEDIAL
Authors:Zheng, S, Guddat, L.W.
Deposit date:2022-05-23
Release date:2023-02-01
Method:ELECTRON MICROSCOPY (2.94 Å)
Cite:Enhancing the Thermal and Kinetic Stability of Ketol-Acid Reductoisomerase, a Central Catalyst of a Cell-Free Enzyme Cascade for the Manufacture of Platform Chemicals
Appl Biosci, 2022
7KH7
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BU of 7kh7 by Molmil
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
7KE2
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BU of 7ke2 by Molmil
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
6G46
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BU of 6g46 by Molmil
Red kidney bean purple acid phosphatase in complex with 2-(Naphthalen-1-yl)thiazole-4-carboxylic acid
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid, ...
Authors:Feder, D.F.
Deposit date:2018-03-26
Release date:2018-09-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Purple acid phosphatase inhibitors as leads for osteoporosis chemotherapeutics.
Eur J Med Chem, 157, 2018
4YPO
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BU of 4ypo by Molmil
Crystal structure of Mycobacterium tuberculosis ketol-acid reductoisomerase in complex with Mg2+
Descriptor: CHLORIDE ION, Ketol-acid reductoisomerase, MAGNESIUM ION, ...
Authors:Lv, Y, Guddat, L.W.
Deposit date:2015-03-13
Release date:2016-02-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.001 Å)
Cite:Crystal structure of Mycobacterium tuberculosis ketol-acid reductoisomerase at 1.0 angstrom resolution - a potential target for anti-tuberculosis drug discovery.
Febs J., 283, 2016

 

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