5YH7
 
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Coenzyme A at 2.0 A resolution | | Descriptor: | COENZYME A, Phosphopantetheine adenylyltransferase, SULFATE ION | | Authors: | Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2017-09-27 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structural and binding studies of phosphopantetheine adenylyl transferase from Acinetobacter baumannii.
Biochim Biophys Acta Proteins Proteom, 1867, 2019
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8I8I
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Klebsiella pneumoniae at 2.59 A resolution | | Descriptor: | 1,2-ETHANEDIOL, Phosphopantetheine adenylyltransferase | | Authors: | Ahmad, N, Singh, P.K, Sharma, P, Sharma, S, Singh, T.P. | | Deposit date: | 2023-02-04 | | Release date: | 2023-02-22 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structure of a novel form of phosphopantetheine adenylyltransferase from Klebsiella pneumoniae at 2.59 angstrom resolution.
Eur.Biophys.J., 53, 2024
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6CHM
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6G4O
 | | Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 1 | | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6H13
 | | Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6GH0
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6G4P
 | | Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6H14
 | | Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea | | Descriptor: | 1,2-ETHANEDIOL, 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6ECQ
 | | The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) complexed with NADP and inhibitor LY345899 | | Descriptor: | METHYLENETETRAHYDROFOLATE DEHYDROGENASE CYCLOHYDROLASE, N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Bueno, R.V, Dawson, A, Hunter, W.N. | | Deposit date: | 2018-08-08 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase-ligand complexes following further refinement.
Acta Crystallogr F Struct Biol Commun, 75, 2019
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8SFY
 | | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with UDP-glucose | | Descriptor: | UDP-glycosyltransferase 202A2, URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Authors: | Arriaza, R.H, Daneshian, L, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2023-04-11 | | Release date: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with UDP-glucose
To Be Published
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8SFU
 | | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with naringin | | Descriptor: | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, UDP-glycosyltransferase 202A2, URIDINE-5'-DIPHOSPHATE | | Authors: | Arriaza, R.H, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2023-04-11 | | Release date: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with naringin
To Be Published
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7EHM
 | | Human MTHFD2 in complex with compound 21 and 15 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
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7EHN
 | | Human MTHFD2 in complex with compound 21 and 9 | | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | | Deposit date: | 2021-03-30 | | Release date: | 2021-08-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).
J.Med.Chem., 64, 2021
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6CHL
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-22 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6G4M
 | | Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 1 | | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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8SFT
 | | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with kaempferol | | Descriptor: | 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE, SULFATE ION, UDP-glycosyltransferase 202A2, ... | | Authors: | Arriaza, R.H, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2023-04-11 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with kaempferol
To Be Published
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8SFW
 | | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with quercetin | | Descriptor: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE, UDP-glycosyltransferase 202A2, URIDINE-5'-DIPHOSPHATE | | Authors: | Arriaza, R.H, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2023-04-11 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of TuUGT202A2 (Tetur22g00270) in complex with quercetin
To Be Published
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6G4N
 | | Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, Acetylcholinesterase, ... | | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-03-28 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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5H7X
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with 2-hydroxy-1,2,3-propane tricarboxylate at 1.76 A resolution | | Descriptor: | CITRIC ACID, Phosphopantetheine adenylyltransferase | | Authors: | Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2016-11-21 | | Release date: | 2016-12-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and binding studies of phosphopantetheine adenylyl transferase from Acinetobacter baumannii.
Biochim Biophys Acta Proteins Proteom, 1867, 2019
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8T8T
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6P3M
 | | Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylhomocysteine | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, tetrahydroprotoberberine N-methyltransferase | | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | Deposit date: | 2019-05-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
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6P3N
 | | Tetrahydroprotoberberine N-methyltransferase in complex with S-adenosylmethionine | | Descriptor: | S-ADENOSYLMETHIONINE, tetrahydroprotoberberine N-methyltransferase | | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | Deposit date: | 2019-05-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
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7LVY
 | | Crystal Structure of Tetur04g02350 | | Descriptor: | UDP-glycosyltransferase 203A2, URIDINE-5'-DIPHOSPHATE, beta-D-glucopyranose | | Authors: | Danehsian, L, Kluza, A, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2021-02-26 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of Tetur04g02350
To Be Published
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6PMU
 | | Structural Characterization of Beta Cyanoalanine Synthase from Tetranychus Urticae | | Descriptor: | Beta-cyanoalanine synthase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Daneshian, L, Schlachter, C, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Characterization of Beta Cyanoalanine Synthase from Tetranychus Urticae
To Be Published
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4NTM
 | | QueD soaked with sepiapterin (selenomethionine substituted protein) | | Descriptor: | (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid, 6-carboxy-5,6,7,8-tetrahydropterin synthase, ZINC ION | | Authors: | Bandarian, V, Miles, Z.D, Roberts, S.A. | | Deposit date: | 2013-12-02 | | Release date: | 2014-07-16 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Biochemical and Structural Studies of 6-Carboxy-5,6,7,8-tetrahydropterin Synthase Reveal the Molecular Basis of Catalytic Promiscuity within the Tunnel-fold Superfamily.
J.Biol.Chem., 289, 2014
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