6YK7
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![BU of 6yk7 by Molmil](/molmil-images/mine/6yk7) | Crystal structure of p38 in complex with SR43 | Descriptor: | 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 | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-04-05 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4W
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![BU of 6y4w by Molmil](/molmil-images/mine/6y4w) | Crystal structure of p38 in complex with SR69 | Descriptor: | 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 | 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
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6Y6H
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![BU of 6y6h by Molmil](/molmil-images/mine/6y6h) | Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6Y6F
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![BU of 6y6f by Molmil](/molmil-images/mine/6y6f) | Crystal structure of STK17B (DRAK2) in complex with PKIS43 | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-26 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6YG2
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![BU of 6yg2 by Molmil](/molmil-images/mine/6yg2) | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | Authors: | Chaikuad, A, 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 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6YAT
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![BU of 6yat by Molmil](/molmil-images/mine/6yat) | Crystal structure of STK4 (MST1) in complex with compound 6 | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-13 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia. J.Med.Chem., 65, 2022
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6SFK
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![BU of 6sfk by Molmil](/molmil-images/mine/6sfk) | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | Descriptor: | 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 | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-01 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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6YZ4
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![BU of 6yz4 by Molmil](/molmil-images/mine/6yz4) | Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site | Descriptor: | 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, ... | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-06 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6Z53
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![BU of 6z53 by Molmil](/molmil-images/mine/6z53) | Crystal structure of CLK3 in complex with macrocycle ODS2003128 | Descriptor: | 1,2-ETHANEDIOL, 6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Dual specificity protein kinase CLK3, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2003128 To Be Published
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6Z50
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![BU of 6z50 by Molmil](/molmil-images/mine/6z50) | Crystal structure of CLK1 in complex with macrocycle ODS2003208 | Descriptor: | 1,2-ETHANEDIOL, 11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Dual specificity protein kinase CLK1, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of CLK1 in complex with macrocycle ODS2003208 To Be Published
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6Z54
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![BU of 6z54 by Molmil](/molmil-images/mine/6z54) | Crystal structure of CLK3 in complex with macrocycle ODS2003178 | Descriptor: | 1,2-ETHANEDIOL, 11,15-Dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Dual specificity protein kinase CLK3, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2003178 To Be Published
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7A79
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![BU of 7a79 by Molmil](/molmil-images/mine/7a79) | Crystal structure of RXR gamma LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | Nuclear receptor coactivator 2, PALMITIC ACID, Retinoic acid receptor RXR-gamma | 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 (2.05 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
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6RCH
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![BU of 6rch by Molmil](/molmil-images/mine/6rch) | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, SODIUM ION, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Roush, W.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-11 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor To Be Published
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6Z55
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![BU of 6z55 by Molmil](/molmil-images/mine/6z55) | Crystal structure of CLK3 in complex with macrocycle ODS2004070 | Descriptor: | 1,2-ETHANEDIOL, 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Dual specificity protein kinase CLK3, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2004070 To Be Published
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7AWC
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![BU of 7awc by Molmil](/molmil-images/mine/7awc) | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with rosiglitazone | Descriptor: | 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), 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 (1.74 Å) | Cite: | Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions. Cell Chem Biol, 28, 2021
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6Z51
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![BU of 6z51 by Molmil](/molmil-images/mine/6z51) | Crystal structure of CLK3 in complex with macrocycle ODS2002941 | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3, N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2002941 To Be Published
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6RU8
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![BU of 6ru8 by Molmil](/molmil-images/mine/6ru8) | Crystal structure of Casein Kinase I delta (CK1d) in complex with triple phosphorylated p63 PAD3P 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 (1.92 Å) | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis. Nat.Chem.Biol., 16, 2020
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6Z4Y
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![BU of 6z4y by Molmil](/molmil-images/mine/6z4y) | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 | Descriptor: | 1,2-ETHANEDIOL, 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Aurora kinase A, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208 To Be Published
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6Y4X
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![BU of 6y4x by Molmil](/molmil-images/mine/6y4x) | Crystal structure of p38 in complex with SR72 | Descriptor: | 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 | 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 (1.6 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6RCT
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![BU of 6rct by Molmil](/molmil-images/mine/6rct) | Crystal structure of CLK3 in complex with T3-CLK | Descriptor: | 1,2-ETHANEDIOL, 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide, Dual specificity protein kinase CLK3 | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-11 | Release date: | 2019-05-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Crystal structure of CLK3 in complex with TP003 To Be Published
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6YG1
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![BU of 6yg1 by Molmil](/molmil-images/mine/6yg1) | Crystal structure of MKK7 (MAP2K7) in an active state, allosterically triggered by the N-terminal helix | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, SODIUM ION | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC), Scottish Structural Proteomics Facility (SSPF) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6Z52
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![BU of 6z52 by Molmil](/molmil-images/mine/6z52) | Crystal structure of CLK3 in complex with macrocycle ODS2003136 | Descriptor: | 1,2-ETHANEDIOL, 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, CHLORIDE ION, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal structure of CLK3 in complex with macrocycle ODS2003136 To Be Published
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6T6A
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![BU of 6t6a by Molmil](/molmil-images/mine/6t6a) | Crystal structure of DYRK1A complexed with KuFal319 (compound 11) | Descriptor: | 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-18 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | [ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors. Molecules, 24, 2019
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6ZJF
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![BU of 6zjf by Molmil](/molmil-images/mine/6zjf) | Crystal structure of STK17B (DRAK2) in complex with AP-229 | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | Authors: | Chaikuad, A, Picado, A, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-28 | Release date: | 2020-07-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation. J.Med.Chem., 63, 2020
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6T1L
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![BU of 6t1l by Molmil](/molmil-images/mine/6t1l) | Crystal structure of MLLT1 (ENL) YEATS domain in complexed with piperazine-urea derivative 3 | Descriptor: | 1,2-ETHANEDIOL, Protein ENL, ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide | Authors: | Chaikuad, A, Heidenreich, D, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-04 | Release date: | 2019-11-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Interaction Mechanisms of Alternative Piperazine-urea YEATS Domain Binders in MLLT1. Acs Med.Chem.Lett., 10, 2019
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