5MLB
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![BU of 5mlb by Molmil](/molmil-images/mine/5mlb) | Crystal structure of human RAS in complex with darpin K27 | Descriptor: | DARPin K27, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | INhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS To Be Published
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5MLA
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![BU of 5mla by Molmil](/molmil-images/mine/5mla) | Crystal structure of human RAS in complex with darpin K55 | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase KRas, MAGNESIUM ION, ... | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Inhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS To Be Published
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5LVX
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![BU of 5lvx by Molmil](/molmil-images/mine/5lvx) | Crystal structure of glucocerebrosidase with an inhibitory quinazoline modulator | Descriptor: | 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zheng, J, Chen, L, Skinner, O.S, Lansbury, P, Skerlj, R, Mrosek, M, Heunisch, U, Krapp, S, Weigand, S, Charrow, J, Schwake, M, Kelleher, N.L, Silverman, R.B, Krainc, D. | Deposit date: | 2016-09-14 | Release date: | 2017-10-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | beta-Glucocerebrosidase Modulators Promote Dimerization of beta-Glucocerebrosidase and Reveal an Allosteric Binding Site. J. Am. Chem. Soc., 140, 2018
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6B6G
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![BU of 6b6g by Molmil](/molmil-images/mine/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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5EQC
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![BU of 5eqc by Molmil](/molmil-images/mine/5eqc) | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-11-12 | Release date: | 2016-02-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the ornithine aminotransferase from Toxoplasma gondii crystallized in presence of oxidized glutathione reveals partial occupancy of PLP at the protein active site To Be Published
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8V9M
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![BU of 8v9m by Molmil](/molmil-images/mine/8v9m) | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (R)-3-amino-5,5-difluorocyclohex-1-ene-1-carboxylic acid. | Descriptor: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid, GLYCEROL, Ornithine aminotransferase, ... | Authors: | Vargas, A.L, Devitt, A, Kaley, N, Silverman, R, Liu, D. | Deposit date: | 2023-12-08 | Release date: | 2024-05-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Design, Synthesis, and Mechanistic Studies of ( R )-3-Amino-5,5-difluorocyclohex-1-ene-1-carboxylic Acid as an Inactivator of Human Ornithine Aminotransferase. Acs Chem.Biol., 19, 2024
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8EZ1
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![BU of 8ez1 by Molmil](/molmil-images/mine/8ez1) | Human Ornithine Aminotransferase (hOAT) co-crystallized with its inactivator 3-Amino-4-fluorocyclopentenecarboxylic Acid | Descriptor: | (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid, Ornithine aminotransferase, ... | Authors: | Butrin, A, Shen, S, Silverman, R, Liu, D. | Deposit date: | 2022-10-30 | Release date: | 2023-02-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural and Mechanistic Basis for the Inactivation of Human Ornithine Aminotransferase by (3 S ,4 S )-3-Amino-4-fluorocyclopentenecarboxylic Acid. Molecules, 28, 2023
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5DJ9
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![BU of 5dj9 by Molmil](/molmil-images/mine/5dj9) | Crystal structure of the ornithine aminotransferase from Toxoplasma gondii ME49 in a complex with gabaculine | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-09-01 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structure of the ornithine aminotransferase from Toxoplasma gondii ME49 in a complex with gabaculine To Be Published
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4ZH0
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![BU of 4zh0 by Molmil](/molmil-images/mine/4zh0) | Structure of Helicobacter pylori adhesin BabA determined by SeMet SAD | Descriptor: | Outer membrane protein-adhesin | Authors: | Howard, T.D, Hage, N, Phillips, C, Brassington, C.A, Debreczeni, J, Overman, R, Gellert, P, Stolnik, S, Winkler, G.S, Falcone, F.H. | Deposit date: | 2015-04-24 | Release date: | 2015-08-19 | Last modified: | 2015-12-09 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structural basis of Lewis(b) antigen binding by the Helicobacter pylori adhesin BabA. Sci Adv, 1, 2015
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6H47
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![BU of 6h47 by Molmil](/molmil-images/mine/6h47) | Human KRAS in complex with darpin K19 | Descriptor: | GTPase KRas, SULFATE ION, darpin K19 | Authors: | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | Deposit date: | 2018-07-20 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe. Nat Commun, 10, 2019
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5EAV
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![BU of 5eav by Molmil](/molmil-images/mine/5eav) | Unliganded structure of the ornithine aminotransferase from Toxoplasma gondii | Descriptor: | DI(HYDROXYETHYL)ETHER, Ornithine aminotransferase, mitochondrial, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-10-16 | Release date: | 2015-11-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Unliganded structure of the ornithine aminotransferase from Toxoplasma gondii To Be Published
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4ZH7
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![BU of 4zh7 by Molmil](/molmil-images/mine/4zh7) | Structural basis of Lewisb antigen binding by the Helicobacter pylori adhesin BabA | Descriptor: | Outer membrane protein-adhesin, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose | Authors: | Howard, T, Hage, N, Phillips, C, Brassington, C.A, Debreczeni, J, Overman, R, Gellert, P, Stolnik, S, Winkler, G.S, Falcone, F.H. | Deposit date: | 2015-04-24 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural basis of Lewis(b) antigen binding by the Helicobacter pylori adhesin BabA. Sci Adv, 1, 2015
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6H46
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![BU of 6h46 by Molmil](/molmil-images/mine/6h46) | Human KRAS in complex with darpin K13 | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | Authors: | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | Deposit date: | 2018-07-20 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe. Nat Commun, 10, 2019
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5E3K
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![BU of 5e3k by Molmil](/molmil-images/mine/5e3k) | Crystal structure of the ornithine aminotransferase from Toxoplasma gondii ME49 in a complex with (S)-4-amino-5-fluoropentanoic acid | Descriptor: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid, Aminotransferase, CARBONATE ION, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-10-02 | Release date: | 2016-10-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of the ornithine aminotransferase from Toxoplasma gondii ME49 in a complex with (S)-4-amino-5-fluoropentanoic acid To Be Published
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5E5I
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![BU of 5e5i by Molmil](/molmil-images/mine/5e5i) | Structure of the ornithine aminotransferase from Toxoplasma gondii in complex with inactivator | Descriptor: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid, 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Filippova, E.V, Minasov, G, Flores, K, Le, H.V, Silverman, R.B, McLeod, R.L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-10-08 | Release date: | 2016-10-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the ornithine aminotransferase from Toxoplasma gondii in complex with inactivator. To Be Published
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7LNM
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![BU of 7lnm by Molmil](/molmil-images/mine/7lnm) | Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid | Descriptor: | (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | Authors: | Butrin, A, Catlin, D, Zhu, W, Liu, D, Silverman, R. | Deposit date: | 2021-02-07 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase. J.Am.Chem.Soc., 143, 2021
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7LK0
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![BU of 7lk0 by Molmil](/molmil-images/mine/7lk0) | Ornithine Aminotransferase (OAT) cocrystallized with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) | Descriptor: | (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | Authors: | Butrin, A, Shen, S, Liu, D, Silverman, R. | Deposit date: | 2021-02-01 | Release date: | 2022-02-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Turnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase. J.Am.Chem.Soc., 143, 2021
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7LK1
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![BU of 7lk1 by Molmil](/molmil-images/mine/7lk1) | Ornithine Aminotransferase (OAT) with its potent inhibitor - (S)-3-amino-4,4-difluorocyclopent-1-enecarboxylic acid (SS-1-148) - 1 Hour Soaking | Descriptor: | (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | Authors: | Butrin, A, Shen, S, Liu, D, Silverman, R. | Deposit date: | 2021-02-01 | Release date: | 2022-02-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Turnover and Inactivation Mechanisms for ( S )-3-Amino-4,4-difluorocyclopent-1-enecarboxylic Acid, a Selective Mechanism-Based Inactivator of Human Ornithine Aminotransferase. J.Am.Chem.Soc., 143, 2021
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4A0D
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![BU of 4a0d by Molmil](/molmil-images/mine/4a0d) | Structure of unliganded human PARG catalytic domain | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ... | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M. | Deposit date: | 2011-09-08 | Release date: | 2012-10-17 | Last modified: | 2013-01-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives. Plos One, 7, 2012
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7LOM
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![BU of 7lom by Molmil](/molmil-images/mine/7lom) | Ornithine Aminotransferase (OAT) soaked with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclohexene-1-carboxylic acid | Descriptor: | (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid, (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid, Ornithine aminotransferase, ... | Authors: | Butrin, A, Zhu, W, Liu, D, Silverman, R. | Deposit date: | 2021-02-10 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase. J.Am.Chem.Soc., 143, 2021
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4B1G
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![BU of 4b1g by Molmil](/molmil-images/mine/4b1g) | Structure of unliganded human PARG catalytic domain | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, SULFATE ION | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M. | Deposit date: | 2012-07-10 | Release date: | 2012-12-19 | Last modified: | 2013-01-16 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives. Plos One, 7, 2012
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6OIA
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![BU of 6oia by Molmil](/molmil-images/mine/6oia) | (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | Descriptor: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ... | Authors: | Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B. | Deposit date: | 2019-04-09 | Release date: | 2019-09-18 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.777 Å) | Cite: | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid. J.Am.Chem.Soc., 141, 2019
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3ZFX
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![BU of 3zfx by Molmil](/molmil-images/mine/3zfx) | Crystal structure of EphB1 | Descriptor: | EPHRIN TYPE-B RECEPTOR 1, SULFATE ION | Authors: | Debreczeni, J.E, Overman, R, Truman, C, McAlister, M, Attwood, T.K. | Deposit date: | 2012-12-12 | Release date: | 2014-01-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Completing the Structural Family Portrait of the Human Ephb Tyrosine Kinase Domains Protein Sci., 23, 2014
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4B1J
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![BU of 4b1j by Molmil](/molmil-images/mine/4b1j) | Structure of human PARG catalytic domain in complex with ADP-HPD | Descriptor: | 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ... | Authors: | Brassington, C, Ellston, J, Hassall, G, Holdgate, G, McAlister, M, Overman, R, Smith, G, Tucker, J.A, Watson, M. | Deposit date: | 2012-07-10 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structures of the Human Poly (Adp-Ribose) Glycohydrolase Catalytic Domain Confirm Catalytic Mechanism and Explain Inhibition by Adp-Hpd Derivatives. Plos One, 7, 2012
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3ZFY
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![BU of 3zfy by Molmil](/molmil-images/mine/3zfy) | Crystal structure of EphB3 | Descriptor: | EPHRIN TYPE-B RECEPTOR 3 | Authors: | Debreczeni, J.E, Overman, R, Truman, C, McAlister, M, Attwood, T.K. | Deposit date: | 2012-12-12 | Release date: | 2014-01-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Completing the Structural Family Portrait of the Human Ephb Tyrosine Kinase Domains Protein Sci., 23, 2014
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