8QLT
| Human MST3 (STK24) kinase in complex with inhibitor MR30 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLS
| Human MST3 (STK24) kinase in complex with inhibitor MR26 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(3-morpholin-4-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8QLQ
| Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310 | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor | Authors: | Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-09-20 | Release date: | 2023-11-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3. J.Med.Chem., 67, 2024
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2WZO
| The structure of the FYR domain | Descriptor: | GLYCEROL, TRANSFORMING GROWTH FACTOR BETA REGULATOR 1 | Authors: | Garcia-Alai, M.M, Allen, M.D, Joerger, A.C, Bycroft, M. | Deposit date: | 2009-12-01 | Release date: | 2010-05-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Structure of the Fyr Domain of Transforming Growth Factor Beta Regulator 1 (Tbrg1)(Pna) Protein Sci., 19, 2010
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6ZS3
| Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol | Descriptor: | 1,2-ETHANEDIOL, 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Protein polybromo-1 | Authors: | Preuss, F, Joerger, A.C, Wanior, M, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-15 | Release date: | 2020-10-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6ZN6
| Protein polybromo-1 (PB1 BD2) Bound To MW278 | Descriptor: | 1,2-ETHANEDIOL, 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol, Protein polybromo-1 | Authors: | Preuss, F, Mathea, S, Chatterjee, D, Wanior, M, Joerger, A.C, Knapp, S. | Deposit date: | 2020-07-06 | Release date: | 2020-08-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6ZS2
| Crystal Structure of the bromodomain of human transcription activator BRG1 (SMARCA4) in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol | Descriptor: | 1,2-ETHANEDIOL, 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Transcription activator BRG1 | Authors: | Preuss, F, Joerger, A.C, Kraemer, A, Wanior, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-15 | Release date: | 2020-10-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6ZS4
| Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Protein polybromo-1, tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | Authors: | Preuss, F, Joerger, A.C, Kraemer, A, Wanior, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-15 | Release date: | 2020-10-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6ZNV
| Protein polybromo-1 (PB1 BD2) Bound To DP28 | Descriptor: | 1,2-ETHANEDIOL, 1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol, ACETATE ION, ... | Authors: | Preuss, F, Mathea, S, Chatterjee, D, Wanior, M, Joerger, A.C, Knapp, S. | Deposit date: | 2020-07-06 | Release date: | 2020-08-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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7A9B
| Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide | Descriptor: | 1,2-ETHANEDIOL, SH3 and multiple ankyrin repeat domains protein 1,Arf-GAP with Rho-GAP domain, ANK repeat and PH domain-containing protein 3 | Authors: | Mariam McAuley, M, Ali, M, Ivarsson, Y, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-01 | Release date: | 2020-10-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of Shank1 PDZ domain with ARAP3-derived peptide to be published
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3ZY1
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7BCM
| The DDR1 Kinase Domain Bound To SR302 | Descriptor: | Epithelial discoidin domain-containing receptor 1, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Roehm, S, Joerger, A, Knapp, S. | Deposit date: | 2020-12-20 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BDQ
| MAPK14 bound with SR300 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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7BDO
| MAPK14 bound with SR302 | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-12-22 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe. J.Med.Chem., 64, 2021
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8BIN
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Back-Pocket Optimization of 2-Aminopyrimidine-Based Macrocycles Leads to Potent EPHA2/GAK Kinase Inhibitors. J.Med.Chem., 67, 2024
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1GT7
| L-rhamnulose-1-phosphate aldolase from Escherichia coli | Descriptor: | PHOSPHOGLYCOLOHYDROXAMIC ACID, RHAMNULOSE-1-PHOSPHATE ALDOLASE, ZINC ION | Authors: | Kroemer, M, Schulz, G.E. | Deposit date: | 2002-01-14 | Release date: | 2002-05-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Structure of L-Rhamnulose-1-Phosphate Aldolase (Class II) Solved by Low-Resolution Sir Phasing and 20-Fold Ncs Averaging Acta Crystallogr.,Sect.D, 58, 2002
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6Q8K
| CLK1 with bound pyridoquinazoline | Descriptor: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | Authors: | Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Joesselin, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2018-12-14 | Release date: | 2019-02-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis. Eur J Med Chem, 166, 2019
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8BIO
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Lucic, A, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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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
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6Y6V
| p38a bound with MCP-81 | Descriptor: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 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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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
| 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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6ZWR
| p38a bound with SR92 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-28 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | 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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6ZWP
| p38a bound with SR348 | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-28 | Release date: | 2020-08-12 | Last modified: | 2024-01-31 | 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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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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