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5FE8
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BU of 5fe8 by Molmil
Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12)
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ...
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FDZ
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BU of 5fdz by Molmil
Crystal structure of human PCAF bromodomain in complex with compound BDOMB00091a (compound 14)
分子名称: 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE3
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BU of 5fe3 by Molmil
Crystal structure of human PCAF bromodomain in complex with fragment MB360 (fragment 4)
分子名称: 1,2-ETHANEDIOL, 4-methoxy-1,2-benzoxazol-3-amine, Histone acetyltransferase KAT2B
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE6
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BU of 5fe6 by Molmil
Crystal structure of human PCAF bromodomain in complex with fragment ZB1916 (fragment 10)
分子名称: (4-azanylpiperidin-1-yl)-cyclopropyl-methanone, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE0
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BU of 5fe0 by Molmil
Crystal structure of human PCAF bromodomain in complex with acetyllysine
分子名称: Histone acetyltransferase KAT2B, N(6)-ACETYLLYSINE
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE7
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BU of 5fe7 by Molmil
Crystal structure of human PCAF bromodomain in complex with fragment ZB2216 (fragment 11)
分子名称: 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one, DIMETHYL SULFOXIDE, ...
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE2
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BU of 5fe2 by Molmil
Crystal structure of human PCAF bromodomain in complex with fragment BR013 (fragment 3)
分子名称: 1,2-ETHANEDIOL, 2-methyl-3~{H}-isoindol-1-one, Histone acetyltransferase KAT2B
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5FE9
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BU of 5fe9 by Molmil
Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13)
分子名称: 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
著者Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
登録日2015-12-16
公開日2016-01-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
5IBI
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BU of 5ibi by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a
分子名称: 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol, Cytochrome P450 121 CYP121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBE
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BU of 5ibe by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25a
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol, Mycocyclosin synthase, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.624 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBJ
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BU of 5ibj by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 6
分子名称: 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol, Cytochrome P450 121 CYP121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5CLP
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BU of 5clp by Molmil
Crystal Structure of CK2alpha with 3,4-dichlorophenethylamine bound
分子名称: 2-(3,4-dichlorophenyl)ethanamine, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-16
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.684 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CSV
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BU of 5csv by Molmil
Crystal Structure of CK2alpha with Compound 6 bound
分子名称: 3-AMINOBENZOIC ACID, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-23
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.375 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CU4
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BU of 5cu4 by Molmil
Crystal structure of CK2alpha bound to CAM4066
分子名称: ACETATE ION, Casein kinase II subunit alpha, N-[(2-chlorobiphenyl-4-yl)methyl]-beta-alanyl-N-(3-carboxyphenyl)-beta-alaninamide
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-24
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CVG
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BU of 5cvg by Molmil
Crystal Structure of CK2alpha with a novel closed conformation of the aD loop
分子名称: ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-26
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5IBD
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BU of 5ibd by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24a
分子名称: 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5CSH
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BU of 5csh by Molmil
Crystal Structure of CK2alpha with Compound 4 bound
分子名称: 1-(2-chlorobiphenyl-4-yl)methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-23
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CVH
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BU of 5cvh by Molmil
Crystal Structure of CK2alpha
分子名称: ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ...
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-26
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.848 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CVF
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BU of 5cvf by Molmil
Crystal Structure of CK2alpha with Compound 5 bound
分子名称: 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-26
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CSP
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BU of 5csp by Molmil
Crystal Structure of CK2alpha with Compound 5 bound
分子名称: 2-hydroxy-5-methylbenzoic acid, ACETATE ION, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-23
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CS6
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BU of 5cs6 by Molmil
Crystal Structure of CK2alpha with Compound 3 bound
分子名称: 1-(3-chloro-4-propoxyphenyl)methanamine, ACETATE ION, Casein kinase II subunit alpha, ...
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-23
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CU6
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BU of 5cu6 by Molmil
Crystal Structure of CK2alpha
分子名称: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-24
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
5CU3
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BU of 5cu3 by Molmil
Crystal structure of CK2alpha bound to CAM4066
分子名称: ACETATE ION, Casein kinase II subunit alpha, DIMETHYL SULFOXIDE, ...
著者Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M.
登録日2015-07-24
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.787 Å)
主引用文献Specific inhibition of CK2 alpha from an anchor outside the active site.
Chem Sci, 7, 2016
6TH2
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BU of 6th2 by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
著者Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
登録日2019-11-18
公開日2020-11-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.844 Å)
主引用文献Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
5LIE
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BU of 5lie by Molmil
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with imidazole
分子名称: IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126
著者Levy, C, Munro, A.W, Leys, D.
登録日2016-07-14
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.799 Å)
主引用文献Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017

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件を2024-09-11に公開中

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