2CG5
 
 | | Structure of aminoadipate-semialdehyde dehydrogenase- phosphopantetheinyl transferase in complex with cytosolic acyl carrier protein and coenzyme A | | Descriptor: | COENZYME A, FATTY ACID SYNTHASE, L-AMINOADIPATE-SEMIALDEHYDE DEHYDROGENASE-PHOSPHOPANTETHEINYL TRANSFERASE, ... | | Authors: | Bunkoczi, G, Joshi, A, Papagrigoriu, E, Arrowsmith, C, Edwards, A, Sundstrom, M, Weigelt, J, von Delft, F, Smith, S, Oppermann, U. | | Deposit date: | 2006-02-27 | | Release date: | 2006-03-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mechanism and Substrate Recognition of Human Holo Acp Synthase.
Chem.Biol., 14, 2007
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2JFK
 | | Structure of the MAT domain of human FAS with malonyl-CoA | | Descriptor: | COENZYME A, FATTY ACID SYNTHASE | | Authors: | Bunkoczi, G, Kavanagh, K, Hozjan, V, Rojkova, A, Watt, S, Wu, X, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Smith, S, Oppermann, U. | | Deposit date: | 2007-02-02 | | Release date: | 2007-03-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the MAT Domain of Human Fas with Malonyl-Coa
To be Published
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2JFD
 | | Structure of the MAT domain of human FAS | | Descriptor: | FATTY ACID SYNTHASE | | Authors: | Bunkoczi, G, Kavanagh, K, Hozjan, V, Rojkova, A, Wu, X, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Smith, S, Oppermann, U. | | Deposit date: | 2007-01-31 | | Release date: | 2007-02-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural basis for different specificities of acyltransferases associated with the human cytosolic and mitochondrial fatty acid synthases.
Chem. Biol., 16, 2009
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5AE9
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2292767 | | Descriptor: | N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZOL-2-YL)-1H-INDAZOL-6-YL]-2-(METHYLOXY)-3-PYRIDINYL]METHANESULFONAMIDE, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
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5AE8
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | | Descriptor: | 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
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1NZ3
 | | K45E-K63E Variant of Horse Heart Myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hunter, C.L, Maurus, R, Mauk, M.R, Lee, H, Raven, E.L, Tong, H, Nguyen, N, Smith, S, Brayer, G.D, Mauk, A.G. | | Deposit date: | 2003-02-15 | | Release date: | 2003-04-08 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Introduction and characterization of a functionally linked metal ion binding site at the
exposed heme edge of myoglobin
Proc.Natl.Acad.Sci.USA, 100, 2003
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1NZ5
 | | The Horse heart myoglobin variant K45E/K63E complexed with Manganese | | Descriptor: | MANGANESE (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hunter, C.L, Maurus, R, Mauk, M.R, Lee, H, Raven, E.L, Tong, H, Nguyen, N, Smith, S, Brayer, G.D, Mauk, A.G. | | Deposit date: | 2003-02-15 | | Release date: | 2003-04-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Introduction and characterization of a functionally linked metal ion binding site at
the exposed heme edge of myoglobin
Proc.Natl.Acad.Sci.USA, 100, 2003
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4E9L
 | | FdeC, a Novel Broadly Conserved Escherichia coli Adhesin Eliciting Protection against Urinary Tract Infections | | Descriptor: | Attaching and effacing protein, pathogenesis factor | | Authors: | Spraggon, G, Nesta, B, Alteri, C, Gomes Moriel, D, Rosini, R, Veggi, D, Smith, S, Bertoldi, I, Pastorello, I, Ferlenghi, I, Fontana, M.R, Frankel, G, Mobley, H.L.T, Rappuoli, R, Pizza, M, Serino, L, Soriana, M. | | Deposit date: | 2012-03-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | FdeC, a novel broadly conserved Escherichia coli adhesin eliciting protection against urinary tract infections.
MBio, 3, 2012
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4UAQ
 | | Crystal structure of the accessory translocation ATPase, SecA2, from Mycobacterium tuberculosis | | Descriptor: | Protein translocase subunit SecA 2 | | Authors: | Swanson-Smith, S, Ioerger, T.R, Rigel, N.W, Miller, B.K, Braunstein, M, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2014-08-11 | | Release date: | 2015-09-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Similarities and Differences between Two Functionally Distinct SecA Proteins, Mycobacterium tuberculosis SecA1 and SecA2.
J.Bacteriol., 198, 2015
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8QQ5
 | | Structure of WT SpNox DH domain: a bacterial NADPH oxidase. | | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Oxidoreductase | | Authors: | Thepaut, M, Petit-Hartlein, I, Vermot, A, Humm, A.S, Dupeux, F, Marquez, J.A, Smith, S, Fieschi, F. | | Deposit date: | 2023-10-03 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | X-ray structure and enzymatic study of a bacterial NADPH oxidase highlight the activation mechanism of eukaryotic NOX.
Elife, 13, 2024
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8QQ7
 | | Structure of SpNOX: a Bacterial NADPH oxidase | | Descriptor: | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-binding FR-type domain-containing protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Thepaut, M, Petit-Hartlein, I, Vermot, A, Chaptal, V, Humm, A.S, Dupeux, F, Marquez, J.A, Smith, S, Fieschi, F. | | Deposit date: | 2023-10-04 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | X-ray structure and enzymatic study of a bacterial NADPH oxidase highlight the activation mechanism of eukaryotic NOX.
Elife, 13, 2024
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8T7Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T8Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-23 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6D
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-15 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8T6G
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nugyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-15 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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2C2N
 | | Structure of human mitochondrial malonyltransferase | | Descriptor: | 1,2-DIMETHOXYETHANE, 2-(2-ETHOXYETHOXY)ETHANOL, 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL, ... | | Authors: | Wu, X, Bunkoczi, G, Smee, C, Arrowsmith, C, Sundstrom, M, Weigelt, J, Edwards, A, von Delft, F, Oppermann, U. | | Deposit date: | 2005-09-29 | | Release date: | 2006-01-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Basis for Different Specificities of Acyltransferases Associated with the Human Cytosolic and Mitochondrial Fatty Acid Synthases.
Chem.Biol., 16, 2009
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2C43
 | | STRUCTURE OF AMINOADIPATE-SEMIALDEHYDE DEHYDROGENASE- PHOSPHOPANTETHEINYL TRANSFERASE IN COMPLEX WITH COENZYME A | | Descriptor: | AMINOADIPATE-SEMIALDEHYDE DEHYDROGENASE-PHOSPHOPANTETHEINYL TRANSFERASE, CHLORIDE ION, COENZYME A, ... | | Authors: | Bunkoczi, G, Wu, X, Dubinina, E, Johansson, C, Smee, C, Turnbull, A, von Delft, F, Arrowsmith, C, Edwards, A, Sundstrom, M, Weigelt, J, Oppermann, U. | | Deposit date: | 2005-10-14 | | Release date: | 2005-10-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Mechanism and substrate recognition of human holo ACP synthase.
Chem. Biol., 14, 2007
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2BYD
 | | Structure of aminoadipate-semialdehyde dehydrogenase- phosphopantetheinyl transferase | | Descriptor: | BROMIDE ION, HSPC223 | | Authors: | Bunkoczi, G, Wu, X, Dubinina, E, Johansson, C, Smee, C, Turnbull, A, Oppermann, U, von Delft, F, Arrowsmith, C, Edwards, A, Sundstrom, M, Weigelt, J. | | Deposit date: | 2005-07-29 | | Release date: | 2005-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism and substrate recognition of human holo ACP synthase.
Chem. Biol., 14, 2007
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5K39
 | | THE TYPE II COHESIN DOCKERIN COMPLEX FROM CLOSTRIDIUM THERMOCELLUM | | Descriptor: | CALCIUM ION, Cellulosome anchoring protein cohesin region, Dockerin module from a protein of unknown function | | Authors: | Viegas, A, Pinheiro, B, Bras, J.L.A, Romao, M.J, Alves, V, Carvalho, A.L, Fontes, C.M.G.A. | | Deposit date: | 2016-05-19 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Diverse specificity of cellulosome attachment to the bacterial cell surface.
Sci Rep, 6, 2016
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6HHJ
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHH
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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6HHF
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | | Descriptor: | Borussertib, RAC-alpha serine/threonine-protein kinase | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-03-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer.
Cancer Res., 79, 2019
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5M0Y
 | | Crystal Structure of the CohScaA-XDocCipB type II complex from Clostridium thermocellum at 1.5Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cellulosome anchoring protein cohesin region, ... | | Authors: | Pinheiro, B.A, Bras, J.L, Carvalho, A.L, Fontes, C.M.G.A. | | Deposit date: | 2016-10-06 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diverse specificity of cellulosome attachment to the bacterial cell surface.
Sci Rep, 6, 2016
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5CCM
 | | Crystal structure of SMYD3 with SAM and EPZ030456 | | Descriptor: | 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2015-07-02 | | Release date: | 2015-09-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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5CCL
 | | Crystal structure of SMYD3 with SAM and oxindole compound | | Descriptor: | 1,2-ETHANEDIOL, 2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2015-07-02 | | Release date: | 2015-09-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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