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8OYQ
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BU of 8oyq by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13
分子名称: Chemotaxis protein CheA, quinazolin-2-amine
著者Adhav, A, Marina, A.
登録日2023-05-05
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK13
To Be Published
8OYZ
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BU of 8oyz by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10
分子名称: 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-05
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK10
To Be Published
8OZ9
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BU of 8oz9 by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383
分子名称: 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-08
公開日2024-05-15
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-383
To Be Published
8P59
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BU of 8p59 by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333
分子名称: 7-(2-phenylethoxy)quinazolin-2-amine, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-23
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound QUI-SV-333
To Be Published
8P3R
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BU of 8p3r by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
分子名称: 9~{H}-purine, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-18
公開日2024-06-12
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK4
To Be Published
8P3N
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BU of 8p3n by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
分子名称: 9-METHYL-9H-PURIN-6-AMINE, Chemotaxis protein CheA
著者Adhav, A, Marina, A.
登録日2023-05-18
公開日2024-06-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK8
To Be Published
8P99
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BU of 8p99 by Molmil
SARS-CoV-2 S-protein:D614G mutant in 1-up conformation
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, Spike protein S1,Spike glycoprotein
著者Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L.
登録日2023-06-05
公開日2023-09-27
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein.
J.Med.Chem., 66, 2023
8P9Y
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BU of 8p9y by Molmil
SARS-CoV-2 S protein S:D614G mutant in 3-down with binding site of an entry inhibitor
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, SODIUM ION, ...
著者Adhav, A, Forcada-Nadal, A, Marco-Marin, C, Lopez-Redondo, M.L, Llacer, J.L.
登録日2023-06-06
公開日2023-09-27
最終更新日2024-10-16
実験手法ELECTRON MICROSCOPY (4.3 Å)
主引用文献C-2 Thiophenyl Tryptophan Trimers Inhibit Cellular Entry of SARS-CoV-2 through Interaction with the Viral Spike (S) Protein.
J.Med.Chem., 66, 2023
8PF2
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BU of 8pf2 by Molmil
Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16
分子名称: Chemotaxis protein CheA, RESORCINOL
著者Adhav, A, Marina, A.
登録日2023-06-15
公開日2024-06-26
最終更新日2024-08-21
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Repurposing Hsp90 inhibitors as antimicrobials targeting two-component systems identifies compounds leading to loss of bacterial membrane integrity.
Microbiol Spectr, 12, 2024
3RVH
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BU of 3rvh by Molmil
Crystal Structure of JMJD2A Complexed with Inhibitor
分子名称: 8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid, GLYCEROL, Lysine-specific demethylase 4A, ...
著者King, O.N.F, Maloney, D.J, Tumber, A, Rai, G, Jadhav, A, Clifton, I.J, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J.
登録日2011-05-06
公開日2012-05-09
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.251 Å)
主引用文献Crystal Structure of JMJD2A Complexed with Inhibitor
To be Published
3NJY
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BU of 3njy by Molmil
Crystal structure of JMJD2A complexed with 5-carboxy-8-hydroxyquinoline
分子名称: 8-hydroxyquinoline-5-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ...
著者King, O.N.F, Clifton, I.J, Wang, M, Maloney, D.J, Jadhav, A, Oppermann, U, Heightman, T.D, Simeonov, A, McDonough, M.A, Schofield, C.J.
登録日2010-06-18
公開日2010-12-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Quantitative high-throughput screening identifies 8-hydroxyquinolines as cell-active histone demethylase inhibitors
Plos One, 5, 2010
3OD4
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BU of 3od4 by Molmil
Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor
分子名称: 8-hydroxyquinoline-5-carboxylic acid, GLYCEROL, Hypoxia-inducible factor 1-alpha inhibitor, ...
著者King, O.N.F, Bashford-Rogers, R, Maloney, D.J, Jadhav, A, Heightman, T.D, Simeonov, A, Clifton, I.J, McDonough, M.A, Schofield, C.J.
登録日2010-08-10
公開日2011-07-06
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structure of Factor Inhibiting HIF-1 Alpha Complexed with Inhibitor
To be Published
4AAP
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BU of 4aap by Molmil
Crystal structure of JMJD5 domain of human Lysine-specific demethylase 8 (KDM8) in complex with N-oxalylglycine (NOG)
分子名称: LYSINE-SPECIFIC DEMETHYLASE 8, N-OXALYLGLYCINE, ZINC ION
著者Vollmar, M, Johansson, C, Krojer, T, Canning, P, Allerston, C, Gadhave, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Oppermann, U.
登録日2011-12-05
公開日2012-02-29
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal Structure of Jmjd5 Domain of Human Lysine- Specific Demethylase 8 (Kdm8) in Complex with N- Oxalylglycine (Nog)
To be Published
5Z66
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BU of 5z66 by Molmil
Structure of periplasmic trehalase from Diamondback moth gut bacteria complexed with validoxylamine
分子名称: (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL, GLYCEROL, Periplasmic trehalase, ...
著者Harne, S.R, Adhav, A.S, Joshi, R.S, Gayathri, P.
登録日2018-01-22
公開日2019-01-23
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Mechanistic insights into enzymatic catalysis by trehalase from the insect gut endosymbiont Enterobacter cloacae.
Febs J., 286, 2019
5Z6H
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BU of 5z6h by Molmil
Structure of periplasmic trehalase from Diamondback moth gut bacteria in the apo form
分子名称: GLYCEROL, Periplasmic trehalase, SULFATE ION
著者Harne, S.R, Adhav, A.S, Joshi, R.S, Gayathri, P.
登録日2018-01-22
公開日2019-01-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Mechanistic insights into enzymatic catalysis by trehalase from the insect gut endosymbiont Enterobacter cloacae.
Febs J., 286, 2019
6DQB
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BU of 6dqb by Molmil
LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.791 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ8
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BU of 6dq8 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQ6
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BU of 6dq6 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N44 i.e. 3-((2-(pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Linked KDM5A Jmj Domain, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.587 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQF
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BU of 6dqf by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N68 i.e. 2-(1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)thieno[3,2-b]pyridine-7-carboxylic acid
分子名称: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid, Linked KDM5A Jmj Domain, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.688 Å)
主引用文献To be determined
To Be Published
6DQA
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BU of 6dqa by Molmil
Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid]
分子名称: 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.888 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQC
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BU of 6dqc by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N50 i.e. 2-(4-((2-(dimethylamino)ethyl)(ethyl)carbamoyl)-5-(4-methoxyphenyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.755 Å)
主引用文献To be determined
To Be Published
6DQD
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BU of 6dqd by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N53 i.e. 2-(5-([1,1'-biphenyl]-3-yl)-4-(1-(2-(piperidin-1-yl)ethoxy)ethyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.987 Å)
主引用文献To be determined
To Be Published
6DQ5
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BU of 6dq5 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N43 i.e. 3-((6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: Linked KDM5A Jmj Domain, MANGANESE (II) ION, N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2018-11-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.
J. Med. Chem., 61, 2018
6DQE
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BU of 6dqe by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N67 i.e. 2-(5-phenyl-4-(phenyl(2-(piperidin-1-yl)ethoxy)methyl)-1H-pyrazol-1-yl)isonicotinic acid
分子名称: 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.689 Å)
主引用文献To be determined
To Be Published
6DQ7
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BU of 6dq7 by Molmil
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Linked KDM5A Jmj Domain, ...
著者Horton, J.R, Cheng, X.
登録日2018-06-10
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.852 Å)
主引用文献Structure-based Engineering of Reversible Covalent Inhibitors Against Histone Lysine Demethylase 5A
To Be Published

 

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