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7OOX
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BU of 7oox by Molmil
Crystal structure of PIM1 in complex with ARC-3126
分子名称: 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ...
著者Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-05-28
公開日2021-08-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7OOV
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BU of 7oov by Molmil
Crystal structure of PIM1 in complex with ARC-1411
分子名称: 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ...
著者Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-05-28
公開日2021-08-04
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
7OOW
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BU of 7oow by Molmil
Crystal structure of PIM1 in complex with ARC-1415
分子名称: 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ...
著者Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-05-28
公開日2021-08-04
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
6Y4U
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BU of 6y4u by Molmil
Crystal structure of p38 in complex with SR65
分子名称: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
著者Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-23
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4T
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BU of 6y4t by Molmil
Crystal structure of p38 in complex with SR63.
分子名称: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
著者Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-23
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4V
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BU of 6y4v by Molmil
Crystal structure of p38 in complex with SR68
分子名称: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
著者Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-23
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6YK7
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BU of 6yk7 by Molmil
Crystal structure of p38 in complex with SR43
分子名称: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
著者Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-04-05
公開日2020-04-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4X
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BU of 6y4x by Molmil
Crystal structure of p38 in complex with SR72
分子名称: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
著者Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-23
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y4W
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BU of 6y4w by Molmil
Crystal structure of p38 in complex with SR69
分子名称: 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14
著者Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-23
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
6Y6H
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BU of 6y6h by Molmil
Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe
分子名称: 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
著者Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-26
公開日2020-03-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.95 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
6Y6F
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BU of 6y6f by Molmil
Crystal structure of STK17B (DRAK2) in complex with PKIS43
分子名称: 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B
著者Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-26
公開日2020-03-11
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.98 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
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
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
4NRA
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BU of 4nra by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with compound-6 E11322
分子名称: 1,2-ETHANEDIOL, 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2B
著者Chaikuad, A, Felletar, I, Ferguson, F.M, Filippakopoulos, P, Fedorov, O, 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2023-09-20
実験手法X-RAY DIFFRACTION (1.85 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
3KHU
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BU of 3khu by Molmil
Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate
分子名称: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ...
著者Chaikuad, A, Egger, S, Yue, W.W, Guo, K, 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2009-10-30
公開日2009-11-17
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates.
J.Biol.Chem., 287, 2012
6RU8
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BU of 6ru8 by Molmil
Crystal structure of Casein Kinase I delta (CK1d) in complex with triple phosphorylated p63 PAD3P 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 (1.92 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
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
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
6SFI
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BU of 6sfi by Molmil
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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BU of 6sfj by Molmil
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
3II7
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BU of 3ii7 by Molmil
Crystal structure of the kelch domain of human KLHL7
分子名称: 1,2-ETHANEDIOL, Kelch-like protein 7
著者Chaikuad, A, Thangaratnarajah, C, Cooper, C.D.O, Ugochukwu, E, Muniz, J.R.C, Krojer, T, Sethi, R, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC)
登録日2009-07-31
公開日2009-08-25
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
J.Biol.Chem., 288, 2013
3Q4U
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BU of 3q4u by Molmil
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
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
6Y3U
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Crystal structure of PPARgamma in complex with compound (R)-16
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, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-02-18
公開日2020-04-22
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.62 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
6YFZ
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Crystal structure of 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 (1.9 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

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