2X39
 
 | | Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB | | Descriptor: | 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | | Authors: | Davies, T.G, McHardy, T, Caldwell, J.J, Cheung, K.M, Hunter, L.J, Taylor, K, Rowlands, M, Ruddle, R, Henley, A, Brandon, A.D, Valenti, M, Fazal, L, Seavers, L, Raynaud, F.I, Eccles, S.A, Aherne, G.W, Garrett, M.D, Collins, I. | | Deposit date: | 2010-01-22 | | Release date: | 2010-02-23 | | Last modified: | 2011-09-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
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2C1B
 | | Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline | | Descriptor: | (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE, CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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2C1A
 | | Structure of cAMP-dependent protein kinase complexed with Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino) ethyl)amide | | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE | | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | | Deposit date: | 2005-09-12 | | Release date: | 2005-11-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
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4CXJ
 | | BTB domain of KEAP1 C151W mutant | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-07 | | Release date: | 2014-06-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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4CXT
 | | BTB domain of KEAP1 in complex with CDDO | | Descriptor: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-18 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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4CXI
 | | BTB domain of KEAP1 | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | Deposit date: | 2014-04-07 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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1H0V
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[(R)-pyrrolidino-5'-yl]methoxypurine | | Descriptor: | 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-06-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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1H0W
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[cyclohex-3-enyl]methoxypurine | | Descriptor: | 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-06-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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6Q7K
 | | ERK2 mini-fragment binding | | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAG
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAQ
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAL
 | | ERK2 mini-fragment binding | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q7T
 | | ERK2 mini-fragment binding | | Descriptor: | 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAH
 | | ERK2 mini-fragment binding | | Descriptor: | 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q7S
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PHENOL, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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2VO6
 | | Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine | | Descriptor: | 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VNW
 | | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine | | Descriptor: | 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VO3
 | | Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine | | Descriptor: | 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VO7
 | | Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine | | Descriptor: | 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2015-04-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VNY
 | | Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine | | Descriptor: | 1-(9H-purin-6-yl)piperidin-4-amine, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, CAMP-DEPENDENT PROTEIN KINASE, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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2VO0
 | | Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine, ... | | Authors: | Caldwell, J.J, Davies, T.G, Donald, A, McHardy, T, Rowlands, M.G, Aherne, G.W, Hunter, L.K, Taylor, K, Ruddle, R, Raynaud, F.I, Verdonk, M, Workman, P, Garrett, M.D, Collins, I. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
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