6I5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i5i by Molmil](/molmil-images/mine/6i5i) | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound 12h | Descriptor: | 1,2-ETHANEDIOL, 5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine, Dual specificity protein kinase CLK1 | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
|
|
7QRZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qrz by Molmil](/molmil-images/mine/7qrz) | |
7QS2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qs2 by Molmil](/molmil-images/mine/7qs2) | |
7QS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qs3 by Molmil](/molmil-images/mine/7qs3) | |
8ATZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8atz by Molmil](/molmil-images/mine/8atz) | Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2). | Descriptor: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-24 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
|
|
8ATY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8aty by Molmil](/molmil-images/mine/8aty) | Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). | Descriptor: | 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-24 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
|
|
6I5L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i5l by Molmil](/molmil-images/mine/6i5l) | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | Descriptor: | 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
|
|
6I5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6i5k by Molmil](/molmil-images/mine/6i5k) | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) | Descriptor: | 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-11-13 | Release date: | 2019-01-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
|
|
7AYI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ayi by Molmil](/molmil-images/mine/7ayi) | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a) | Descriptor: | 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors. Molecules, 26, 2021
|
|
7AKG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7akg by Molmil](/molmil-images/mine/7akg) | |
7B10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b10 by Molmil](/molmil-images/mine/7b10) | Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1 | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ... | Authors: | Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-23 | Release date: | 2021-02-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants. Acs Chem.Biol., 16, 2021
|
|
7A78
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a78 by Molmil](/molmil-images/mine/7a78) | Crystal structure of RXR beta LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ... | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-27 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms. Int J Mol Sci, 21, 2020
|
|
7A77
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7a77 by Molmil](/molmil-images/mine/7a77) | Crystal structure of RXR alpha LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ... | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-08-27 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms. Int J Mol Sci, 21, 2020
|
|
7AYH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ayh by Molmil](/molmil-images/mine/7ayh) | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c) | Descriptor: | 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-12 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors. Molecules, 26, 2021
|
|
5HTB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5htb by Molmil](/molmil-images/mine/5htb) | Crystal structure of haspin (GSG2) in complex with bisubstrate inhibitor ARC-3353 | Descriptor: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name), (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | Authors: | Chaikuad, A, Heroven, C, Lavogina, D, Kestav, K, Uri, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2016-01-26 | Release date: | 2016-05-11 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Co-crystal structures of the protein kinase haspin with bisubstrate inhibitors. Acta Crystallogr.,Sect.F, 72, 2016
|
|
6RU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ru6 by Molmil](/molmil-images/mine/6ru6) | Crystal structure of Casein Kinase I delta (CK1d) in complex with monophosphorylated p63 PAD1P peptide | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | Authors: | Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-05-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis. Nat.Chem.Biol., 16, 2020
|
|
6Y4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y4u by Molmil](/molmil-images/mine/6y4u) | Crystal structure of p38 in complex with SR65 | Descriptor: | 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 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
7APF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apf by Molmil](/molmil-images/mine/7apf) | Crystal structure of JAK3 in complex with FM601 (compound 10a) | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide, ... | Authors: | Chaikuad, A, Forster, M, Gehringer, M, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-10-16 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a Novel Class of Covalent Dual Inhibitors Targeting the Protein Kinases BMX and BTK. Int J Mol Sci, 21, 2020
|
|
7APG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7apg by Molmil](/molmil-images/mine/7apg) | Crystal structure of JAK3 in complex with FM587 (compound 9a) | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, Tyrosine-protein kinase JAK3, ... | Authors: | Chaikuad, A, Forster, M, Gehringer, M, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-10-16 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of a Novel Class of Covalent Dual Inhibitors Targeting the Protein Kinases BMX and BTK. Int J Mol Sci, 21, 2020
|
|
6RU7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ru7 by Molmil](/molmil-images/mine/6ru7) | Crystal structure of Casein Kinase I delta (CK1d) in complex with double phosphorylated p63 PAD2P peptide | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Casein kinase I isoform delta, ... | Authors: | Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-05-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis. Nat.Chem.Biol., 16, 2020
|
|
6Y4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y4t by Molmil](/molmil-images/mine/6y4t) | Crystal structure of p38 in complex with SR63. | Descriptor: | 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 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
7AVQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7avq by Molmil](/molmil-images/mine/7avq) | Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12) | Descriptor: | (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | Authors: | Chaikuad, A, Bonnet, P, Routier, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-05 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Design of new disubstituted imidazo[1,2- b ]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation. J Enzyme Inhib Med Chem, 35, 2020
|
|
6Y4V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y4v by Molmil](/molmil-images/mine/6y4v) | Crystal structure of p38 in complex with SR68 | Descriptor: | 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 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
|
|
7AWD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7awd by Molmil](/molmil-images/mine/7awd) | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with garcinoic acid | Descriptor: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, CITRIC ACID, GLYCEROL, ... | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-06 | Release date: | 2020-11-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions. Cell Chem Biol, 28, 2021
|
|
6YG3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yg3 by Molmil](/molmil-images/mine/6yg3) | Crystal structure of MKK7 (MAP2K7) covalently bound with CPT1-70-1 | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
|
|