3NTG
 
 | | Crystal structure of COX-2 with selective compound 23d-(R) | | Descriptor: | (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Carter, J.C, Talley, J.J, Kiefer, J.R. | | Deposit date: | 2010-07-04 | | Release date: | 2010-10-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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2JDR
 | | STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654 | | Descriptor: | (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE | | Authors: | Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, McHardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D. | | Deposit date: | 2007-01-12 | | Release date: | 2007-02-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
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7KCF
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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7KDA
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34 | | Descriptor: | 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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7KDB
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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7KCC
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
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9C6N
 | | ARP module of the human TIP60 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, cytoplasmic 1, ... | | Authors: | Yang, Z, Mameri, A, Florez Ariza, A.J, Cote, J, Nogales, E. | | Deposit date: | 2024-06-07 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Structural insights into the human NuA4/TIP60 acetyltransferase and chromatin remodeling complex.
Science, 385, 2024
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9ASI
 | | Cryo-EM structure of the active Lactococcus lactis Csm bound to target in pre-cleavage stage | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, CRISPR RNA, ... | | Authors: | Wang, B, Goswami, H.N, Li, H. | | Deposit date: | 2024-02-25 | | Release date: | 2024-08-14 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Molecular basis for cA6 synthesis by a type III-A CRISPR-Cas enzyme and its conversion to cA4 production.
Nucleic Acids Res., 52, 2024
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4AFJ
 | | 5-aryl-4-carboxamide-1,3-oxazoles: potent and selective GSK-3 inhibitors | | Descriptor: | 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | | Authors: | Gentile, G, Merlo, G, Pozzan, A, Bernasconi, G, Bax, B, Bamborough, P, Bridges, A, Carter, P, Neu, M, Yao, G, Brough, C, Cutler, G, Coffin, A, Belyanskaya, S. | | Deposit date: | 2012-01-19 | | Release date: | 2012-02-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | 5-Aryl-4-Carboxamide-1,3-Oxazoles: Potent and Selective Gsk-3 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3ZRK
 | | Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors | | Descriptor: | 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | | Authors: | Gentile, G, Bernasconi, G, Pozzan, A, Merlo, G, Marzorati, P, Bamborough, P, Bax, B, Bridges, A, Brough, C, Carter, P, Cutler, G, Neu, M, Takada, M. | | Deposit date: | 2011-06-16 | | Release date: | 2011-06-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3ZRL
 | | Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors | | Descriptor: | 7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | | Authors: | Gentile, G, Bernasconi, G, Pozzan, A, Merlo, G, Marzorati, P, Bamborough, P, Bax, B, Bridges, A, Brough, C, Carter, P, Cutler, G, Neu, M, Takada, M. | | Deposit date: | 2011-06-17 | | Release date: | 2011-06-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3ZRM
 | | Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors | | Descriptor: | 7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | | Authors: | Gentile, G, Bernasconi, G, Pozzan, A, Merlo, G, Marzorati, P, Bamborough, P, Bax, B, Bridges, A, Brough, C, Carter, P, Cutler, G, Neu, M, Takada, M. | | Deposit date: | 2011-06-17 | | Release date: | 2011-06-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6Z81
 | | TsaBD bound to the inhibitor | | Descriptor: | (2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid, ACETATE ION, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Missoury, S, Van Tilbeurgh, H. | | Deposit date: | 2020-06-02 | | Release date: | 2021-02-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structure of a reaction intermediate mimic in t6A biosynthesis bound in the active site of the TsaBD heterodimer from Escherichia coli.
Nucleic Acids Res., 49, 2021
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1GSH
 | | STRUCTURE OF ESCHERICHIA COLI GLUTATHIONE SYNTHETASE AT PH 7.5 | | Descriptor: | GLUTATHIONE BIOSYNTHETIC LIGASE | | Authors: | Matsuda, K, Kato, H, Yamaguchi, H, Nishioka, T, Katsube, Y, Oda, J. | | Deposit date: | 1995-05-16 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of glutathione synthetase at optimal pH: domain architecture and structural similarity with other proteins.
Protein Eng., 9, 1996
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8P1T
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.442 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P1V
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P1W
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591 | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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1DDX
 | | CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID, ... | | Authors: | Kiefer, J.R, Pawlitz, J.L, Moreland, K.T, Stegeman, R.A, Gierse, J.K, Stevens, A.M, Goodwin, D.C, Rowlinson, S.W, Marnett, L.J, Stallings, W.C, Kurumbail, R.G. | | Deposit date: | 1999-11-11 | | Release date: | 2000-05-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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1FYD
 | | CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS COMPLEXED WITH ONE MOLECULE AMP, ONE PYROPHOSPHATE ION AND ONE MG2+ ION | | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, NH(3)-DEPENDENT NAD(+) SYNTHETASE, ... | | Authors: | Devedjiev, Y, Symersky, J, Singh, R, Brouillette, W, Muccio, D, Jedrzejas, M, Brouillette, C, DeLucas, L. | | Deposit date: | 2000-09-28 | | Release date: | 2001-06-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Stabilization of active-site loops in NH3-dependent NAD+ synthetase from Bacillus subtilis.
Acta Crystallogr.,Sect.D, 57, 2001
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2J9G
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8P4H
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A | | Descriptor: | 7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-21 | | Release date: | 2023-08-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8OOG
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8PTK
 | | Composite structure of Dynein-Dynactin-JIP3-LIS1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ARP1 actin related protein 1 homolog A, ... | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-14 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (10 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
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6LTV
 | | Crystal Structure of I122A/I330A variant of S-adenosylmethionine synthetase from Cryptosporidium hominis in complex with ONB-SAM (2-nitro benzyme S-adenosyl-methionine) | | Descriptor: | MAGNESIUM ION, S-adenosylmethionine synthase, TRIPHOSPHATE, ... | | Authors: | Singh, R.K, Michailidou, F, Rentmeister, A, Kuemmel, D. | | Deposit date: | 2020-01-23 | | Release date: | 2020-10-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Engineered SAM Synthetases for Enzymatic Generation of AdoMet Analogs with Photocaging Groups and Reversible DNA Modification in Cascade Reactions.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6LTW
 | | Crystal structure of Apo form of I122A/I330A variant of S-adenosylmethionine synthetase from Cryptosporidium hominis | | Descriptor: | MAGNESIUM ION, PHOSPHATE ION, S-adenosylmethionine synthase | | Authors: | Singh, R.K, Michailidou, F, Rentmeister, A, Kuemmel, D. | | Deposit date: | 2020-01-23 | | Release date: | 2020-10-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Engineered SAM Synthetases for Enzymatic Generation of AdoMet Analogs with Photocaging Groups and Reversible DNA Modification in Cascade Reactions.
Angew.Chem.Int.Ed.Engl., 60, 2021
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