4MRS
 
 | | Structure of a bacterial Atm1-family ABC transporter | | Descriptor: | ABC transporter related protein, LAURYL DIMETHYLAMINE-N-OXIDE, OXIDIZED GLUTATHIONE DISULFIDE, ... | | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | | Deposit date: | 2013-09-17 | | Release date: | 2014-03-19 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter.
Science, 343, 2014
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4MRV
 | | Structure of a bacterial Atm1-family ABC transporter | | Descriptor: | ABC transporter related protein, LAURYL DIMETHYLAMINE-N-OXIDE, PHOSPHATE ION, ... | | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | | Deposit date: | 2013-09-17 | | Release date: | 2014-03-19 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter.
Science, 343, 2014
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4MRP
 | | Structure of a bacterial Atm1-family ABC transporter | | Descriptor: | ABC transporter related protein, GLUTATHIONE, LAURYL DIMETHYLAMINE-N-OXIDE, ... | | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | | Deposit date: | 2013-09-17 | | Release date: | 2014-03-19 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter.
Science, 343, 2014
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4ZAU
 | | AZD9291 complex with wild type EGFR | | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M. | | Deposit date: | 2015-04-14 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed.
J.Struct.Biol., 192, 2015
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4MRR
 | | Structure of a bacterial Atm1-family ABC transporter | | Descriptor: | ABC transporter related protein, LAURYL DIMETHYLAMINE-N-OXIDE, PHOSPHATE ION, ... | | Authors: | Lee, J.Y, Yang, J.G, Zhitnitsky, D, Lewinson, O, Rees, D.C. | | Deposit date: | 2013-09-17 | | Release date: | 2014-03-19 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Structural basis for heavy metal detoxification by an Atm1-type ABC exporter.
Science, 343, 2014
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5HNE
 | | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-01-18 | | Release date: | 2016-05-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5I5S
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5I5V
 | | X-RAY CRYSTAL STRUCTURE AT 1.94A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIENOPYRIMIDINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | 1,2-ETHANEDIOL, 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5I5T
 | | X-RAY CRYSTAL STRUCTURE AT 2.31A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDROQUINOLINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide, 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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6PAH
 | | HUMAN PHENYLALANINE HYDROXYLASE CATALYTIC DOMAIN DIMER WITH BOUND L-DOPA (3,4-DIHYDROXYPHENYLALANINE) INHIBITOR | | Descriptor: | 3,4-DIHYDROXYPHENYLALANINE, FE (III) ION, PHENYLALANINE 4-MONOOXYGENASE | | Authors: | Erlandsen, H, Flatmark, T, Stevens, R.C. | | Deposit date: | 1998-08-20 | | Release date: | 1999-04-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystallographic analysis of the human phenylalanine hydroxylase catalytic domain with bound catechol inhibitors at 2.0 A resolution.
Biochemistry, 37, 1998
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3PAH
 | | HUMAN PHENYLALANINE HYDROXYLASE CATALYTIC DOMAIN DIMER WITH BOUND ADRENALINE INHIBITOR | | Descriptor: | 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol, FE (III) ION, PHENYLALANINE HYDROXYLASE | | Authors: | Erlandsen, H, Flatmark, T, Stevens, R.C. | | Deposit date: | 1998-08-20 | | Release date: | 1999-04-27 | | Last modified: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic analysis of the human phenylalanine hydroxylase catalytic domain with bound catechol inhibitors at 2.0 A resolution.
Biochemistry, 37, 1998
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4PAH
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6B6G
 | | Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction | | Descriptor: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Mascarenhas, R, Juncosa, J.I, Takaya, K, Le, L.V, Moschitto, M.J, Silverman, R.B, Liu, D. | | Deposit date: | 2017-10-02 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction.
J. Am. Chem. Soc., 140, 2018
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7RWK
 | | Structure of Cap5 from Asticcacaulis sp. | | Descriptor: | MAGNESIUM ION, SAVED domain-containing protein, ZINC ION | | Authors: | Huang, R.H, Fatma, S, Chakravarti, A. | | Deposit date: | 2021-08-20 | | Release date: | 2021-11-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Molecular mechanisms of the CdnG-Cap5 antiphage defense system employing 3',2'-cGAMP as the second messenger.
Nat Commun, 12, 2021
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7RWM
 | | Structure of Cap5 from Lactococcus lactis | | Descriptor: | SAVED domain-containing protein, ZINC ION | | Authors: | Huang, R.H, Fatma, S, Chakravarti, A. | | Deposit date: | 2021-08-20 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Molecular mechanisms of the CdnG-Cap5 antiphage defense system employing 3',2'-cGAMP as the second messenger.
Nat Commun, 12, 2021
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7RWS
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5URC
 | | Design, Synthesis, Functional and Biological Evaluation of Ether and Ester Derivatives of the Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease | | Descriptor: | (5-formylfuran-2-yl)methyl acetate, 5-HYDROXYMETHYL-FURFURAL, CARBON MONOXIDE, ... | | Authors: | Pagare, P.P, Safo, R.S, Gazi, A. | | Deposit date: | 2017-02-10 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Ester and Ether Derivatives of Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease.
Mol. Pharm., 14, 2017
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4B05
 | | Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease | | Descriptor: | (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ... | | Authors: | Jeppsson, F, Eketjall, S, Janson, J, Karlstrom, S, Gustavsson, S, Olsson, L.L, Radesater, A.C, Ploeger, B, Cebers, G, Kolmodin, K, Swahn, B.M, von Berg, S, Bueters, T, Falting, J. | | Deposit date: | 2012-06-28 | | Release date: | 2012-10-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD3839, a potent and selective BACE1 inhibitor clinical candidate for the treatment of Alzheimer disease.
J. Biol. Chem., 287, 2012
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4AJW
 | | Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective PI3KBeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | | Descriptor: | 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM | | Authors: | Certal, V, Halley, F, Virone-Oddos, A, Delorme, C, Karlsson, A, Rak, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Carry, J.C, Abecassis, P.Y, Lejeune, P, Bonnevaux, H, Nicolas, J.P, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Below, P, Vade, I, Chatreaux, F, Lebourg, G, Pilorge, F, Angouillant-Boniface, O, Louboutin, A, Lengauer, C, Schio, L. | | Deposit date: | 2012-02-20 | | Release date: | 2012-05-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of New Benzimidazole- and Benzoxazole-Pyrimidone Selective Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 55, 2012
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4BFR
 | | Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC S SUBUNIT BETA ISOFORM | | Authors: | Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L. | | Deposit date: | 2013-03-22 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 57, 2014
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5PAH
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6UV6
 | | AtmM with bound rebeccamycin analogue | | Descriptor: | 12-beta-D-glucopyranosyl-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, D-glucose O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Alvarado, S.K, Wang, Z, Miller, M.D, Thorson, J.S, Phillips Jr, G.N. | | Deposit date: | 2019-11-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Structure of AtmM Bound with Glycosylated Indolocarbazole
To Be Published
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3R58
 | | AKR1C3 complex with naproxen | | Descriptor: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2011-03-18 | | Release date: | 2012-03-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R6I
 | | AKR1C3 complex with meclofenamic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C3, ... | | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2011-03-21 | | Release date: | 2012-05-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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3R8H
 | | AKR1C3 complex with zomepirac | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Yosaatmadja, Y, Teague, R.M, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2011-03-24 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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