4GEO
 
 | | P38a MAP kinase DEF-pocket penta mutant (M194A, L195A, H228A, I229A, Y258A) | | Descriptor: | Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Livnah, O, Tzarum, N. | | Deposit date: | 2012-08-02 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | P38a MAP kinase DEF-pocket penta mutant (M194A, L195A, H228A, I229A, Y258A)
To be Published
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5FWL
 | | Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CYCLIN-DEPENDENT KINASE 4, HEAT SHOCK PROTEIN HSP 90 BETA, ... | | Authors: | Verba, K.A, Wang, R.Y.R, Arakawa, A, Liu, Y, Yokoyama, S, Agard, D.A. | | Deposit date: | 2016-02-18 | | Release date: | 2016-07-06 | | Last modified: | 2019-10-23 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | Atomic Structure of Hsp90-Cdc37-Cdk4 Reveals that Hsp90 Traps and Stabilizes an Unfolded Kinase.
Science, 352, 2016
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6HHH
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6ZQS
 | | Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) | | Descriptor: | 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one, Cyclic AMP-dependent transcription factor ATF-2, Mitogen-activated protein kinase 14 | | Authors: | Kirsch, K, Sok, P, Poti, A.L, Remenyi, A. | | Deposit date: | 2020-07-10 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38.
Nat Commun, 11, 2020
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5FWM
 | | Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CYCLIN-DEPENDENT KINASE 4, HEAT SHOCK PROTEIN HSP 90 BETA, ... | | Authors: | Verba, K.A, Wang, R.Y.R, Arakawa, A, Liu, Y, Yokoyama, S, Agard, D.A. | | Deposit date: | 2016-02-18 | | Release date: | 2016-07-06 | | Last modified: | 2019-10-23 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Atomic Structure of Hsp90-Cdc37-Cdk4 Reveals that Hsp90 Traps and Stabilizes an Unfolded Kinase.
Science, 352, 2016
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4YDY
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5FWP
 | | Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CYCLIN-DEPENDENT KINASE 4, HEAT SHOCK PROTEIN HSP 90 BETA, ... | | Authors: | Verba, K.A, Wang, R.Y.R, Arakawa, A, Liu, Y, Yokoyama, S, Agard, D.A. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-26 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (7.2 Å) | | Cite: | Atomic Structure of Hsp90:Cdc37:Cdk4 Reveals that Hsp90 Traps and Stabilizes an Unfolded Kinase.
Science, 352, 2016
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4EWQ
 | | Human p38 alpha MAPK in complex with a pyridazine based inhibitor | | Descriptor: | 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine, 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, ACETATE ION, ... | | Authors: | Grum-Tokars, V, Minasov, G, Roy, S, Schavocky, J, Winsor, J, Watterson, D.M, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-04-27 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
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4EH9
 | | Human p38 MAP kinase in complex with NP-F11 and RL87 | | Descriptor: | (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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6HHG
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6Y85
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6Y7Z
 | | Fragment KCL_914 in complex with MAP kinase p38-alpha | | Descriptor: | 1-(1-adamantyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-02 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment KCL_914 in complex with MAP kinase p38-alpha
To Be Published
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5FWK
 | | Atomic cryoEM structure of Hsp90-Cdc37-Cdk4 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CYCLIN-DEPENDENT KINASE 4, HEAT SHOCK PROTEIN HSP 90 BETA, ... | | Authors: | Verba, K.A, Wang, R.Y.R, Arakawa, A, Liu, Y, Yokoyama, S, Agard, D.A. | | Deposit date: | 2016-02-17 | | Release date: | 2016-07-06 | | Last modified: | 2019-08-21 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Atomic Structure of Hsp90-Cdc37-Cdk4 Reveals that Hsp90 Traps and Stabilizes an Unfolded Kinase.
Science, 352, 2016
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6HHF
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | | Descriptor: | Borussertib, RAC-alpha serine/threonine-protein kinase | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer.
Cancer Res., 79, 2019
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7SII
 | | Human STING bound to both cGAMP and 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide (Compound 53) | | Descriptor: | 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, Stimulator of interferon genes protein, cGAMP | | Authors: | Lu, D, Shang, G, Jie, L, Lu, Y, Bai, X.C, Zhang, X. | | Deposit date: | 2021-10-14 | | Release date: | 2022-02-02 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Activation of STING by targeting a pocket in the transmembrane domain.
Nature, 604, 2022
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4EH5
 | | Human p38 MAP kinase in complex with NP-F4 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine, benzyl pyridine-3-carboxylate | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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4EH2
 | | Human p38 MAP kinase in complex with NP-F1 and RL87 | | Descriptor: | 3-phenylquinazolin-4(3H)-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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7VO6
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4EH6
 | | Human p38 MAP kinase in complex with NP-F5 and RL87 | | Descriptor: | Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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5AX3
 | | Crystal structure of ERK2 complexed with allosteric and ATP-competitive inhibitors. | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Mitogen-activated protein kinase 1, allosteric and ATP-competitive inhibitor | | Authors: | Kinoshita, T, Sugiyama, H, Mori, Y, Takahashi, N, Tomonaga, A. | | Deposit date: | 2015-07-14 | | Release date: | 2016-02-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.984 Å) | | Cite: | Identification of allosteric ERK2 inhibitors through in silico biased screening and competitive binding assay
Bioorg.Med.Chem.Lett., 26, 2016
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4EH7
 | | Human p38 MAP kinase in complex with NP-F6 and RL87 | | Descriptor: | (3-phenoxyphenyl)methanol, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | | Deposit date: | 2012-04-02 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Natural-product-derived fragments for fragment-based ligand discovery.
Nat Chem, 5, 2012
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2F8X
 | | Crystal structure of activated Notch, CSL and MAML on HES-1 promoter DNA sequence | | Descriptor: | 5'-D(*GP*TP*TP*AP*CP*TP*GP*TP*GP*GP*GP*AP*AP*AP*GP*AP*AP*A)-3', 5'-D(*TP*TP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*AP*GP*TP*AP*AP*C)-3', Mastermind-like protein 1, ... | | Authors: | Nam, Y, Sliz, P, Blacklow, S.C. | | Deposit date: | 2005-12-04 | | Release date: | 2006-04-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structural basis for cooperativity in recruitment of MAML coactivators to Notch transcription complexes.
Cell(Cambridge,Mass.), 124, 2006
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5PZS
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea | | Descriptor: | Fructose-1,6-bisphosphatase 1, N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide) | | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-04-11 | | Release date: | 2019-01-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.368 Å) | | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea
To be published
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5Q06
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea | | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide | | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-04-18 | | Release date: | 2019-01-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea
To be published
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5Q05
 | | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea | | Descriptor: | Fructose-1,6-bisphosphatase 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide | | Authors: | Ruf, A, Joseph, C, Alker, A, Banner, D, Tetaz, T, Benz, J, Kuhn, B, Rudolph, M.G, Yang, H, Shao, C, Burley, S.K. | | Deposit date: | 2017-04-20 | | Release date: | 2019-01-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the
allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea
To be published
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