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4JAJ
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BU of 4jaj by Molmil
Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE
分子名称: Aurora kinase A, benzo[c][1,8]naphthyridin-6(5H)-one
著者Jiang, X, Josephson, K, Huck, B, Goutopoulos, A, Karra, S.
登録日2013-02-18
公開日2013-05-22
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4S2E
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BU of 4s2e by Molmil
Phosphate ion bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
分子名称: PHOSPHATE ION, Thymidylate kinase
著者Biswas, A, Jeyakanthan, J, Sekar, K.
登録日2015-01-20
公開日2016-01-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate.
Febs J., 284, 2017
4S35
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BU of 4s35 by Molmil
AMPPCP and TMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ...
著者Biswas, A, Jeyakanthan, J, Sekar, K, Kuramitsu, S, Yokoyama, S.
登録日2015-01-26
公開日2016-01-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate.
Febs J., 284, 2017
4G63
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BU of 4g63 by Molmil
Crystal structure of cytosolic IMP-GMP specific 5'-nucleotidase (lpg0095) in complex with phosphate ions from Legionella pneumophila, Northeast Structural Genomics Consortium Target LgR1
分子名称: Cytosolic IMP-GMP specific 5'-nucleotidase, PHOSPHATE ION
著者Forouhar, F, Abashidze, M, Seetharaman, J, Ho, C.K, Ciccosanti, C, Mao, L, Xiao, R, Acton, T.B, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG)
登録日2012-07-18
公開日2012-10-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Allosteric regulation and substrate activation in cytosolic nucleotidase II from Legionella pneumophila.
Febs J., 281, 2014
5R8J
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BU of 5r8j by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
分子名称: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8Z
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BU of 5r8z by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N01381c in complex with MAP kinase p38-alpha
分子名称: 6-methoxypyridine-3-carbothioamide, ACETATE ION, CHLORIDE ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9E
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BU of 5r9e by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.775 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9U
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BU of 5r9u by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13475a in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 14, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5RA8
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BU of 5ra8 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05711b in complex with MAP kinase p38-alpha
分子名称: 5-(trifluoromethyl)-1,2-benzoxazol-3-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8F
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BU of 5r8f by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA
分子名称: 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8W
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BU of 5r8w by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment K00283c in complex with MAP kinase p38-alpha
分子名称: 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9C
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BU of 5r9c by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14074a in complex with MAP kinase p38-alpha
分子名称: 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine, ACETATE ION, CHLORIDE ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9R
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BU of 5r9r by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13413a in complex with MAP kinase p38-alpha
分子名称: 4-acetyl-N-ethylpiperazine-1-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5RA7
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BU of 5ra7 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11351a in complex with MAP kinase p38-alpha
分子名称: 4-methylbenzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8A
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BU of 5r8a by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, SULFATE ION, ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8O
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BU of 5r8o by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1881545321 in complex with INTERLEUKIN-1 BETA
分子名称: 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R97
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BU of 5r97 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13662a in complex with MAP kinase p38-alpha
分子名称: 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, CHLORIDE ION, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.438 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9V
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BU of 5r9v by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13596a in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R86
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BU of 5r86 by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, SULFATE ION, ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8H
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BU of 5r8h by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA
分子名称: Interleukin-1 beta, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8Y
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BU of 5r8y by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08078b in complex with MAP kinase p38-alpha
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.679 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9F
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BU of 5r9f by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha
分子名称: 2-(4-aminophenyl)benzoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.986 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R8K
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BU of 5r8k by Molmil
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA
分子名称: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-03
公開日2020-04-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R92
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BU of 5r92 by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha
分子名称: (3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide, ACETATE ION, CHLORIDE ION, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
5R9I
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BU of 5r9i by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-04
公開日2020-07-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.813 Å)
主引用文献Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020

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