6ALJ
| ALDH1A2 liganded with NAD and compound WIN18,446 | Descriptor: | Aldehyde dehydrogenase 1A2, N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide), NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Chen, Y, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-08-08 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors. ACS Chem. Biol., 13, 2018
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6B5G
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6B5I
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2PQ9
| E. coli EPSPS liganded with (R)-difluoromethyl tetrahedral reaction intermediate analog | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | Deposit date: | 2007-05-01 | Release date: | 2008-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
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1X8T
| EPSPS liganded with the (R)-phosphonate analog of the tetrahedral reaction intermediate | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | Deposit date: | 2004-08-18 | Release date: | 2005-04-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail. Biochemistry, 44, 2005
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1YBG
| MurA inhibited by a derivative of 5-sulfonoxy-anthranilic acid | Descriptor: | N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Eschenburg, S, Priestman, M.A, Abdul-Latif, F.A, Delachaume, C, Fassy, F, Schonbrunn, E. | Deposit date: | 2004-12-20 | Release date: | 2005-02-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Novel Inhibitor That Suspends the Induced Fit Mechanism of UDP-N-acetylglucosamine Enolpyruvyl Transferase (MurA). J.Biol.Chem., 280, 2005
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1X8R
| EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | Deposit date: | 2004-08-18 | Release date: | 2005-04-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail. Biochemistry, 44, 2005
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1ZCM
| Human calpain protease core inhibited by ZLLYCH2F | Descriptor: | CALCIUM ION, Calpain 1, large [catalytic] subunit, ... | Authors: | Li, Q, Hanzlik, R.P, Weaver, R.F, Schonbrunn, E. | Deposit date: | 2005-04-12 | Release date: | 2006-01-31 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular mode of action of a covalently inhibiting peptidomimetic on the human calpain protease core Biochemistry, 45, 2006
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7RWE
| Crystal structure of CDK2 liganded with compound GPHR787 | Descriptor: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7RXO
| Crystal structure of CDK2 liganded with compound WN333 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-23 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7SA0
| Crystal structure of CDK2 liganded with compound EF4195 | Descriptor: | 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
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7S9X
| Crystal structure of CDK2 liganded with compound WN378 | Descriptor: | 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
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7S7A
| Crystal structure of CDK2 liganded with compound EF3019 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-15 | Release date: | 2022-09-28 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S85
| Crystal structure of CDK2 liganded with compound WN316 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7REM
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7REL
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7REK
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7REE
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7RN6
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5F61
| Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F63
| Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F62
| Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F60
| Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F5Z
| Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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2PQC
| CP4 EPSPS liganded with (R)-phosphonate tetrahedral reaction intermediate analog | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | Deposit date: | 2007-05-01 | Release date: | 2008-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
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