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3FHW
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BU of 3fhw by Molmil
Crystal structure of the protein priB from Bordetella parapertussis. Northeast Structural Genomics Consortium target BpR162.
分子名称: DI(HYDROXYETHYL)ETHER, Primosomal replication protein n, SODIUM ION
著者Kuzin, A.P, Neely, H, Seetharaman, J, Forouhar, F, Wang, D, Mao, L, Maglaqui, M, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG)
登録日2008-12-10
公開日2008-12-30
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of the protein priB from Bordetella parapertussis. Northeast Structural Genomics Consortium target BpR162.
To be Published
6T1M
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BU of 6t1m by Molmil
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 4
分子名称: 1,2-ETHANEDIOL, 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide, Protein ENL
著者Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-04
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
6T9N
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BU of 6t9n by Molmil
CryoEM structure of human polycystin-2/PKD2 in UDM supplemented with PI(4,5)P2
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, CALCIUM ION, ...
著者Wang, Q, Pike, A.C.W, Grieben, M, Baronina, A, Nasrallah, C, Shintre, C, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC)
登録日2019-10-28
公開日2019-11-20
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (2.96 Å)
主引用文献Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2.
Structure, 28, 2020
6T1I
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BU of 6t1i by Molmil
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 1
分子名称: 1,2-ETHANEDIOL, 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide, Protein ENL
著者Chaikuad, A, Heidenreich, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-04
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
6T1O
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BU of 6t1o by Molmil
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 6
分子名称: 1,2-ETHANEDIOL, 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, Protein ENL
著者Chaikuad, A, Heidenreich, D, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-04
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1.
Acs Med.Chem.Lett., 10, 2019
6T9O
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BU of 6t9o by Molmil
CryoEM structure of human polycystin-2/PKD2 in UDM supplemented with PI(3,5)P2
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, CALCIUM ION, ...
著者Wang, Q, Pike, A.C.W, Grieben, M, Baronina, A, Nasrallah, C, Shintre, C, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC)
登録日2019-10-28
公開日2019-11-20
最終更新日2020-07-29
実験手法ELECTRON MICROSCOPY (3.39 Å)
主引用文献Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2.
Structure, 28, 2020
3EXA
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BU of 3exa by Molmil
Crystal structure of the full-length tRNA isopentenylpyrophosphate transferase (BH2366) from Bacillus halodurans, Northeast Structural Genomics Consortium target BhR41.
分子名称: tRNA delta(2)-isopentenylpyrophosphate transferase
著者Forouhar, F, Abashidze, M, Neely, H, Seetharaman, J, Shastry, R, Janjua, H, Cunningham, K, Ma, L.-C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2008-10-16
公開日2008-11-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of the full-length tRNA isopentenylpyrophosphate transferase (BH2366) from Bacillus halodurans, Northeast Structural Genomics Consortium target BhR41.
To be Published
6YG5
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BU of 6yg5 by Molmil
Crystal structure of MKK7 (MAP2K7) in complex with ASC69
分子名称: Dual specificity mitogen-activated protein kinase kinase 7, [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
著者Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-03-27
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
6YG0
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BU of 6yg0 by Molmil
Crystal structure of S287D,T291D MKK7 (MAP2K7), apo form
分子名称: Dual specificity mitogen-activated protein kinase kinase 7
著者Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-03-27
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
6YG6
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BU of 6yg6 by Molmil
Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105
分子名称: 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
著者Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-03-27
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
4LOA
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BU of 4loa by Molmil
X-ray structure of the de-novo design amidase at the resolution 1.8A, Northeast Structural Genomics Consortium (NESG) Target OR398
分子名称: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, De-novo design amidase
著者Kuzin, A, Lew, S, Vorobiev, S.M, Seetharaman, J, Sahdev, S, Xiao, R, Maglaqui, M, Kogan, S, Khersonsky, O, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG)
登録日2013-07-12
公開日2013-08-07
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.819 Å)
主引用文献Northeast Structural Genomics Consortium Target OR398
To be Published
6YZ4
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BU of 6yz4 by Molmil
Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site
分子名称: 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ...
著者Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-05-06
公開日2020-08-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
6YWK
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BU of 6ywk by Molmil
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ...
著者Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC)
登録日2020-04-29
公開日2020-05-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
2IM8
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BU of 2im8 by Molmil
X-Ray Crystal Structure of Protein yppE from Bacillus subtilis. Northeast Structural Genomics Consortium Target SR213.
分子名称: Hypothetical protein yppE, PHOSPHATE ION
著者Kuzin, A.P, Shastry, R, Janjua, H, Cunningham, K, Ma, L.C, Xiao, R, Liu, J, Hang, D, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2006-10-03
公開日2006-10-17
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献X-Ray structure of hypothetical protein yPPE. Northeast Structural Genomics Consortium target SR213.
To be Published
6YWL
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BU of 6ywl by Molmil
Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ...
著者Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC)
登録日2020-04-29
公開日2020-05-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
6Y7H
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BU of 6y7h by Molmil
Structure of the BRD9 bromodomain and compound 11
分子名称: 1,2-ETHANEDIOL, 1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone, Bromodomain-containing protein 9
著者Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M, Structural Genomics Consortium (SGC)
登録日2020-03-01
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of the BRD9 bromodomain
To Be Published
6Y7G
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BU of 6y7g by Molmil
Structure of the human RAB3C in complex with GDP
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Diaz-Saez, L, Jung, S, Raux, B, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M, Structural Genomics Consortium (SGC)
登録日2020-02-29
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of the human RAB3C in complex with GDP
To Be Published
6Y7I
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BU of 6y7i by Molmil
Structure of the BRD9 bromodomain and compound 2
分子名称: 1,2-ETHANEDIOL, 1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone, Bromodomain-containing protein 9
著者Diaz-Saez, L, Krojer, T, Picaud, S, von Delft, F, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A, Bountra, C, Huber, K.V.M, Structural Genomics Consortium (SGC)
登録日2020-03-01
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure of the BRD9 bromodomain and compound 2
To Be Published
6SI1
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BU of 6si1 by Molmil
p53 cancer mutant Y220H
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cellular tumor antigen p53, ...
著者Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-08-08
公開日2020-02-19
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Acs Chem.Biol., 15, 2020
3EVX
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BU of 3evx by Molmil
Crystal structure of the human E2-like ubiquitin-fold modifier conjugating enzyme 1 (Ufc1). Northeast Structural Genomics Consortium target HR41
分子名称: THIOCYANATE ION, Ufm1-conjugating enzyme 1
著者Forouhar, F, Abashidze, M, Seetharaman, J, Ho, C.K, Janjua, H, Cunningham, K, Ma, L.-C, Xiao, R, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG)
登録日2008-10-13
公開日2008-10-21
最終更新日2023-01-04
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献NMR and X-RAY structures of human E2-like ubiquitin-fold modifier conjugating enzyme 1 (UFC1) reveal structural and functional conservation in the metazoan UFM1-UBA5-UFC1 ubiquination pathway.
J.STRUCT.FUNCT.GENOM., 10, 2009
7BF3
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BU of 7bf3 by Molmil
Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine
分子名称: 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ...
著者Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC)
登録日2020-12-31
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
7BF6
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BU of 7bf6 by Molmil
Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524
分子名称: (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3
著者Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC)
登録日2020-12-31
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
7BF5
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BU of 7bf5 by Molmil
Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP)
分子名称: 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ...
著者Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC)
登録日2020-12-31
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
7BF4
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BU of 7bf4 by Molmil
Crystal structure of SARS-CoV-2 macrodomain in complex with GMP
分子名称: 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain
著者Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC)
登録日2020-12-31
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
6SFK
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BU of 6sfk by Molmil
Crystal structure of p38 alpha in complex with compound 81 (MCP42)
分子名称: 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
著者Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-08-01
公開日2019-09-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors.
J.Med.Chem., 62, 2019

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