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6I2U
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BU of 6i2u by Molmil
Aurora-A kinase domain in complex with Coenzyme A
分子名称: Aurora kinase A, COENZYME A, DI(HYDROXYETHYL)ETHER, ...
著者Burgess, S.G, Bayliss, R.
登録日2018-11-02
公開日2019-10-02
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Covalent Aurora A regulation by the metabolic integrator coenzyme A.
Redox Biol, 28, 2019
4I5P
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BU of 4i5p by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain
分子名称: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
著者Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P.
登録日2012-11-28
公開日2013-12-25
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.738 Å)
主引用文献Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
4I6H
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Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain
分子名称: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
著者Pan, H.
登録日2012-11-29
公開日2013-08-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain
Chemmedchem, 8, 2013
4I6F
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BU of 4i6f by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain
分子名称: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
著者Pan, H.
登録日2012-11-29
公開日2013-11-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
4I6B
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BU of 4i6b by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain
分子名称: (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
著者Pan, H.
登録日2012-11-29
公開日2013-11-20
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
6PNX
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Crystal Structure of an Asymmetric Dimer of FGF Receptor 3 Kinases Trapped in A-loop Tyrosine Transphosphorylation Reaction
分子名称: Fibroblast growth factor receptor 3, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, SULFATE ION
著者Mohammadi, M.
登録日2019-07-03
公開日2020-01-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.199 Å)
主引用文献Molecular basis for receptor tyrosine kinase A-loop tyrosine transphosphorylation.
Nat.Chem.Biol., 16, 2020
5A8E
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BU of 5a8e by Molmil
thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile, ...
著者Sato, T, Baker, J.G, Warne, T, Brown, G.A, Congreve, M, Leslie, A.G.W, Tate, C.G.
登録日2015-07-15
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Mol.Pharmacol., 88, 2015
4QIA
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Crystal structure of human insulin degrading enzyme (ide) in complex with inhibitor N-benzyl-N-(carboxymethyl)glycyl-L-histidine
分子名称: Insulin-degrading enzyme, N-benzyl-N-(carboxymethyl)glycyl-L-histidine, ZINC ION
著者Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
登録日2014-05-30
公開日2015-05-13
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.202 Å)
主引用文献Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme.
Eur.J.Med.Chem., 90, 2015
5WO4
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JAK1 complexed with compound 28
分子名称: 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
著者Lesburg, C.A, Patel, S.B.
登録日2017-08-01
公開日2017-12-06
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties.
J. Med. Chem., 60, 2017
4GSF
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BU of 4gsf by Molmil
The structure analysis of cysteine free insulin degrading enzyme (ide) with (s)-2-{2-[carboxymethyl-(3-phenyl-propionyl)-amino]-acetylamino}-3-(3h-imidazol-4-yl)-propionic acid methyl ester
分子名称: Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-histidinate
著者Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J.
登録日2012-08-27
公開日2013-08-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure-activity relationships of imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, dual binders of human insulin-degrading enzyme.
Eur.J.Med.Chem., 90, 2015
7YY0
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BU of 7yy0 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with 4'-phosphopantetheine
分子名称: 4'-PHOSPHOPANTETHEINE, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.745 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY5
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 9
分子名称: 2-naphthalen-2-ylethanoic acid, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.499 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY6
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BU of 7yy6 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 10
分子名称: 6-methylpyridine-2,3-dicarboxylic acid, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.506 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYB
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 15
分子名称: 4-hydroxy-6-methyl-2H-1-benzopyran-2-one, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.751 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY1
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Mycobacterium abscessus Phosphopantetheine adenylyltransferase ternary complex with 4'-phosphopantetheine & non-hydrolyzable ATP analogue (AMPCPP)
分子名称: 4'-PHOSPHOPANTETHEINE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY9
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BU of 7yy9 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 13
分子名称: 2-azanyl-4-chloranyl-benzenecarbonitrile, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.485 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY3
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7
分子名称: 5-fluoroindole-2-carboxylic acid, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.535 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYC
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 16
分子名称: 2-indol-1-ylethanoic acid, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.499 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY7
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 11
分子名称: 3-hydroxynaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase, SULFATE ION
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.538 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YWM
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Crystal structure of Mycobacterium abcessus Phosphopantetheine adenylyltransferase in complex with ATP
分子名称: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-14
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.624 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY4
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 8
分子名称: 6-fluoranylnaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.671 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY2
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20
分子名称: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.598 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY8
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12
分子名称: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid, 3-(INDOL-3-YL) LACTATE, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.516 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYA
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Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 14
分子名称: 3-indol-1-ylpropanoic acid, Phosphopantetheine adenylyltransferase
著者Thomas, S.E, Coyne, A.G, Blundell, T.L.
登録日2022-02-17
公開日2022-06-29
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.807 Å)
主引用文献Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
5EB4
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The crystal structure of almond HNL, PaHNL5 V317A, expressed in Aspergillus niger
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Pavkov-Keller, T, Steinkellner, G, Gruber, K.
登録日2015-10-17
公開日2016-04-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structures of almond hydroxynitrile lyase isoenzyme 5 provide a rationale for the lack of oxidoreductase activity in flavin dependent HNLs.
J.Biotechnol., 235, 2016

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件を2024-08-28に公開中

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