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4QUT
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BU of 4qut by Molmil
Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)12
分子名称: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ...
著者Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2014-07-12
公開日2014-07-30
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells.
J Mol Cell Biol, 8, 2016
4QUU
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BU of 4quu by Molmil
Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)5
分子名称: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ...
著者Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2014-07-12
公開日2014-07-30
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells.
J Mol Cell Biol, 8, 2016
3MY0
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BU of 3my0 by Molmil
Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189
分子名称: 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3
著者Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
登録日2010-05-08
公開日2010-07-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Angiogenesis, 18, 2015
3MTF
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BU of 3mtf by Molmil
Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor
分子名称: 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1, ...
著者Chaikuad, A, Sanvitale, C, Cooper, C, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Canning, P, Krojer, T, Vollmar, M, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
登録日2010-04-30
公開日2010-06-23
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
7AKG
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BU of 7akg by Molmil
Crystal structure of STK17B with bound dovitinib
分子名称: 1,2-ETHANEDIOL, 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, Serine/threonine-protein kinase 17B
著者Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-09-30
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
4OUC
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BU of 4ouc by Molmil
Structure of human haspin in complex with histone H3 substrate
分子名称: (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, Histone H3.2, ...
著者Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2014-02-15
公開日2014-04-16
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Modulation of the chromatin phosphoproteome by the haspin protein kinase.
Mol Cell Proteomics, 13, 2014
3ITK
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BU of 3itk by Molmil
Crystal structure of human UDP-glucose dehydrogenase Thr131Ala, apo form.
分子名称: 1,2-ETHANEDIOL, TETRAETHYLENE GLYCOL, UDP-glucose 6-dehydrogenase
著者Chaikuad, A, Egger, S, Yue, W.W, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC)
登録日2009-08-28
公開日2009-09-15
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure and mechanism of human UDP-glucose 6-dehydrogenase.
J.Biol.Chem., 286, 2011
4NR9
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BU of 4nr9 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with acetylated lysine
分子名称: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N(6)-ACETYLLYSINE
著者Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2013-11-26
公開日2013-12-25
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
J.Med.Chem., 56, 2013
6G54
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BU of 6g54 by Molmil
Crystal structure of ERK2 covalently bound to SM1-71
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Mitogen-activated protein kinase 1, ...
著者Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-03-29
公開日2019-02-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
6GL9
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BU of 6gl9 by Molmil
Crystal structure of JAK3 in complex with Compound 10 (FM475)
分子名称: (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ...
著者Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-05-23
公開日2018-06-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
6GLA
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BU of 6gla by Molmil
Crystal structure of JAK3 in complex with Compound 11 (FM481)
分子名称: (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ...
著者Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-05-23
公開日2018-06-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
6GLB
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BU of 6glb by Molmil
Crystal structure of JAK3 in complex with Compound 20 (FM484)
分子名称: 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ...
著者Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-05-23
公開日2018-06-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
J. Med. Chem., 61, 2018
6GES
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BU of 6ges by Molmil
Crystal structure of ERK1 covalently bound to SM1-71
分子名称: 1,2-ETHANEDIOL, Mitogen-activated protein kinase 3, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, ...
著者Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2018-04-27
公開日2019-02-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
6RU6
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BU of 6ru6 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide
分子名称: 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
著者Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-05-27
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
3Q4T
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Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dorsomorphin
分子名称: 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-2A, ...
著者Chaikuad, A, Alfano, I, Mahajan, P, Cooper, C.D.O, Sanvitale, C, Vollmar, M, Krojer, T, Muniz, J.R.C, Raynor, J, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
登録日2010-12-24
公開日2011-02-09
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Small Molecules Dorsomorphin and LDN-193189 Inhibit Myostatin/GDF8 Signaling and Promote Functional Myoblast Differentiation.
J.Biol.Chem., 290, 2015
6RU7
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BU of 6ru7 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with double phosphorylated p63 PAD2P peptide
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Casein kinase I isoform delta, ...
著者Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-05-27
公開日2020-05-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
6SFI
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Crystal structure of p38 alpha in complex with compound 75 (MCP33)
分子名称: Mitogen-activated protein kinase 14, ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-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 (1.6 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
6SFJ
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Crystal structure of p38 alpha in complex with compound 77 (MCP41)
分子名称: Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)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 (1.95 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
6SFK
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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
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
6T6B
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BU of 6t6b by Molmil
Crystal structure of PPARgamma in complex with compound 16 (MF27)
分子名称: (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma
著者Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-18
公開日2019-12-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
6T1J
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Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 2
分子名称: 1,2-ETHANEDIOL, Protein ENL, ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
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 (1.97 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
6T6A
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Crystal structure of DYRK1A complexed with KuFal319 (compound 11)
分子名称: 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ...
著者Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2019-10-18
公開日2019-12-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献[ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors.
Molecules, 24, 2019
6T1L
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Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 3
分子名称: 1,2-ETHANEDIOL, Protein ENL, ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
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 (2 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
3Q4U
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Crystal structure of the ACVR1 kinase domain in complex with LDN-193189
分子名称: 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ...
著者Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC)
登録日2010-12-24
公開日2011-02-09
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013

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