2X39
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![BU of 2x39 by Molmil](/molmil-images/mine/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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8ECC
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![BU of 8ecc by Molmil](/molmil-images/mine/8ecc) | |
7U36
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![BU of 7u36 by Molmil](/molmil-images/mine/7u36) | Crystal structure of human GSK3B in complex with ARN1484 | Descriptor: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U33
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![BU of 7u33 by Molmil](/molmil-images/mine/7u33) | Crystal structure of human GSK3B in complex with ARN9133 | Descriptor: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U2Z
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![BU of 7u2z by Molmil](/molmil-images/mine/7u2z) | Crystal structure of human GSK3B in complex with G12 | Descriptor: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7U31
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![BU of 7u31 by Molmil](/molmil-images/mine/7u31) | Crystal structure of human GSK3B in complex with G5 | Descriptor: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
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7BHS
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![BU of 7bhs by Molmil](/molmil-images/mine/7bhs) | Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | Descriptor: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHU
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![BU of 7bhu by Molmil](/molmil-images/mine/7bhu) | Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHW
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![BU of 7bhw by Molmil](/molmil-images/mine/7bhw) | Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHR
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![BU of 7bhr by Molmil](/molmil-images/mine/7bhr) | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHV
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![BU of 7bhv by Molmil](/molmil-images/mine/7bhv) | Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHT
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![BU of 7bht by Molmil](/molmil-images/mine/7bht) | Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | Descriptor: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.052 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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7BHX
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![BU of 7bhx by Molmil](/molmil-images/mine/7bhx) | Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | Deposit date: | 2021-01-11 | Release date: | 2021-04-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model. J.Med.Chem., 64, 2021
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6YAR
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![BU of 6yar by Molmil](/molmil-images/mine/6yar) | Crystal structure of a Selenium-derivatized complex of the bacterial cellulose secretion regulators BcsR and BcsQ, crystallized in the presence of AppCp | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bacterial cellulose secretion regulator BcsQ, Bacterial cellulose secretion regulator BcsR, ... | Authors: | Caleechurn, M, Abidi, W, Zouhir, S, Roche, S, Krasteva, P.V. | Deposit date: | 2020-03-12 | Release date: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Architecture and regulation of an enterobacterial cellulose secretion system. Sci Adv, 7, 2021
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6YAY
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![BU of 6yay by Molmil](/molmil-images/mine/6yay) | Crystal structure of a Selenium-derivatized complex of the bacterial cellulose secretion regulators BcsR and BcsQ, crystallized in the presence of ADP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bacterial cellulose secretion regulator BcsQ, Bacterial cellulose secretion regulator BcsR, ... | Authors: | Abidi, W, Caleechurn, M, Zouhir, S, Roche, S, Krasteva, P.V. | Deposit date: | 2020-03-14 | Release date: | 2021-02-24 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Architecture and regulation of an enterobacterial cellulose secretion system. Sci Adv, 7, 2021
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6YB3
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![BU of 6yb3 by Molmil](/molmil-images/mine/6yb3) | Crystal structure of a native BcsRQ complex purified and crystallized in the absence of nucleotide | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bacterial cellulose secretion regulator BcsQ, Bacterial cellulose secretion regulator BcsR, ... | Authors: | Caleechurn, M, Abidi, W, Zouhir, S, Roche, S, Krasteva, P.V. | Deposit date: | 2020-03-15 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Architecture and regulation of an enterobacterial cellulose secretion system. Sci Adv, 7, 2021
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6YB5
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![BU of 6yb5 by Molmil](/molmil-images/mine/6yb5) | Orthorhombic crystal structure of a native BcsRQ complex crystallized in the presence of ADP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Bacterial cellulose secretion regulator BcsQ, Bacterial cellulose secretion regulator BcsR, ... | Authors: | Caleechurn, M, Abidi, W, Zouhir, S, Roche, S, Krasteva, P.V. | Deposit date: | 2020-03-15 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Architecture and regulation of an enterobacterial cellulose secretion system. Sci Adv, 7, 2021
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1JBV
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![BU of 1jbv by Molmil](/molmil-images/mine/1jbv) | FPGS-AMPPCP complex | Descriptor: | FOLYLPOLYGLUTAMATE SYNTHASE, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Sun, X, Cross, J.A, Bognar, A.L, Baker, E.N, Smith, C.A. | Deposit date: | 2001-06-06 | Release date: | 2001-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Folate-binding triggers the activation of folylpolyglutamate synthetase. J.Mol.Biol., 310, 2001
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3LC8
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![BU of 3lc8 by Molmil](/molmil-images/mine/3lc8) | |
1R0E
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![BU of 1r0e by Molmil](/molmil-images/mine/1r0e) | Glycogen synthase kinase-3 beta in complex with 3-indolyl-4-arylmaleimide inhibitor | Descriptor: | 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE, CITRATE ANION, Glycogen synthase kinase-3 beta | Authors: | Allard, J, Nikolcheva, T, Gong, L, Wang, J, Dunten, P, Avnur, Z, Waters, R, Sun, Q, Skinner, B. | Deposit date: | 2003-09-20 | Release date: | 2004-10-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | From genetics to therapeutics: the Wnt pathway and osteoporosis To be Published
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3LBS
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![BU of 3lbs by Molmil](/molmil-images/mine/3lbs) | |
6C07
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![BU of 6c07 by Molmil](/molmil-images/mine/6c07) | |
6AE3
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![BU of 6ae3 by Molmil](/molmil-images/mine/6ae3) | Crystal structure of GSK3beta complexed with Morin | Descriptor: | 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one, GLYCEROL, Glycogen synthase kinase-3 beta | Authors: | Kim, K.L, Cha, J.S, Kim, J.S, Ahn, J.S, Ha, N.C, Cho, H.S. | Deposit date: | 2018-08-03 | Release date: | 2018-09-19 | Last modified: | 2018-10-03 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal structure of GSK3 beta in complex with the flavonoid, morin Biochem. Biophys. Res. Commun., 504, 2018
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7OY5
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![BU of 7oy5 by Molmil](/molmil-images/mine/7oy5) | Crystal structure of GSK3Beta in complex with ARN25068 | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | Deposit date: | 2021-06-23 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders. Eur.J.Med.Chem., 229, 2022
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4DDO
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![BU of 4ddo by Molmil](/molmil-images/mine/4ddo) | |