3JRK
 
 | | A putative tagatose 1,6-diphosphate aldolase from Streptococcus pyogenes | | Descriptor: | GLYCEROL, Tagatose 1,6-diphosphate aldolase 2 | | Authors: | Fan, Y, Volkart, L, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-09-08 | | Release date: | 2009-09-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The crystal structure of a putative tagatose 1,6-diphosphate aldolase from Streptococcus pyogenes
To be Published
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5VWL
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5W90
 | | FEZ-1 metallo-beta-lactamase from Legionella gormanii modelled with unknown ligand | | Descriptor: | FEZ-1 protein, GLYCEROL, SULFATE ION, ... | | Authors: | Garcia-Saez, I, Mercuri, P.S, Kahn, R, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Papamicael, C, Frere, J.M, Galleni, M, Dideberg, O. | | Deposit date: | 2017-06-22 | | Release date: | 2018-06-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Three-dimensional structure of FEZ-1, a monomeric subclass B3 metallo-beta-lactamase from Fluoribacter gormanii, in native form and in complex with D-captopril.
J. Mol. Biol., 325, 2003
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5WCK
 | | Native FEZ-1 metallo-beta-lactamase from Legionella gormanii | | Descriptor: | FEZ-1 protein, GLYCEROL, SULFATE ION, ... | | Authors: | Garcia-Saez, I, Mercuri, P.S, Kahn, R, Papamicael, C, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Frere, J.M, Galleni, M, Dideberg, O. | | Deposit date: | 2017-06-30 | | Release date: | 2018-06-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Three-dimensional structure of FEZ-1, a monomeric subclass B3 metallo-beta-lactamase from Fluoribacter gormanii, in native form and in complex with D-captopril.
J. Mol. Biol., 325, 2003
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5WJJ
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | | Descriptor: | Mitogen-activated protein kinase 14, N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide | | Authors: | Snell, G.P, Okada, K, Bragstad, K, Sang, B.-C. | | Deposit date: | 2017-07-23 | | Release date: | 2018-01-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors.
Bioorg. Med. Chem., 26, 2018
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5W4L
 | | Crystal structure of the non-neutralizing and ADCC-potent C11-like antibody N12-i3 in complex with HIV-1 clade A/E gp120, the CD4 mimetic M48U1, and the antibody N5-i5. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody N12-i3 Fab heavy chain, Antibody N12-i3 light chain, ... | | Authors: | Tolbert, W.D, Gohain, N, Pazgier, M. | | Deposit date: | 2017-06-12 | | Release date: | 2017-11-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Targeting the Late Stage of HIV-1 Entry for Antibody-Dependent Cellular Cytotoxicity: Structural Basis for Env Epitopes in the C11 Region.
Structure, 25, 2017
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3K5G
 | | Human bace-1 complex with bjc060 | | Descriptor: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide, Beta-secretase 1 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2009-10-07 | | Release date: | 2010-05-05 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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5X1V
 | | PKM2 in complex with compound 2 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide, Pyruvate kinase PKM | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2017-01-27 | | Release date: | 2017-05-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator
Bioorg. Med. Chem., 25, 2017
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5W0I
 | | CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5LJ0
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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1W9X
 | | Bacillus halmapalus alpha amylase | | Descriptor: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose, ALPHA AMYLASE, CALCIUM ION, ... | | Authors: | Davies, G.J, Brzozowski, A.M, Dauter, Z, Rasmussen, M.D, Borchert, T.V, Wilson, K.S. | | Deposit date: | 2004-10-20 | | Release date: | 2005-02-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a Bacillus Halmapalus Family 13 Alpha-Amylase, Bha, in Complex with an Acarbose-Derived Nonasaccharide at 2.1 A Resolution
Acta Crystallogr.,Sect.D, 61, 2005
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5LXC
 | | Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | Authors: | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-20 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
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7O09
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 7 (ADO_AC_074) | | Descriptor: | 6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(phenylmethyl)pyrimidin-4-amine, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O08
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ADO_AB_075) | | Descriptor: | 4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-25 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O0L
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 8 (ADO_AC_093) | | Descriptor: | 4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-26 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O29
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 20 (ADO_AD_044) | | Descriptor: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-30 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O2F
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 22 (UZH2) | | Descriptor: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-30 | | Release date: | 2021-09-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7O2E
 | | Crystal structure of the human METTL3-METTL14 complex bound to Compound 21 (ADO_AD_089) | | Descriptor: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Dolbois, A, Caflisch, A. | | Deposit date: | 2021-03-30 | | Release date: | 2021-09-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors.
J.Med.Chem., 64, 2021
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7OSK
 | | Ignisphaera aggregans GH53 catalytic domain | | Descriptor: | Arabinogalactan endo-1,4-beta-galactosidase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Fredslund, F, Lo Leggio, L, Poulsen, J.C, Rasmussen, K.K, Muderspach, S, Krogh, K.B.R.M, Jensen, K. | | Deposit date: | 2021-06-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Engineering the substrate binding site of the hyperthermostable archaeal endo-beta-1,4-galactanase from Ignisphaera aggregans.
Biotechnol Biofuels, 14, 2021
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5LJQ
 | | Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor | | Descriptor: | 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C. | | Deposit date: | 2016-07-19 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.
J. Med. Chem., 59, 2016
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5LXQ
 | | Structure of PRL-1 in complex with the Bateman domain of CNNM2 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Metal transporter CNNM2, Protein tyrosine phosphatase type IVA 1, ... | | Authors: | GIMENEZ-Mascarell, P, Oyenarte, I, Hardy, S, Breiderhoff, T, Stuiver, M, Kostantin, E, Diercks, T, Pey, A.L, Ereno-ORBEA, J, Martinez-Chantar, M.L, Khalaf-Nazzal, R, Claverie-Martin, F, Muller, D, Tremblay, M, Martinez-Cruz, L.A. | | Deposit date: | 2016-09-22 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.335 Å) | | Cite: | Structural Basis of the Oncogenic Interaction of Phosphatase PRL-1 with the Magnesium Transporter CNNM2.
J. Biol. Chem., 292, 2017
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4WA8
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1IT6
 | | CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN CALYCULIN A AND THE CATALYTIC SUBUNIT OF PROTEIN PHOSPHATASE 1 | | Descriptor: | CALYCULIN A, MANGANESE (II) ION, SERINE/THREONINE PROTEIN PHOSPHATASE 1 GAMMA (PP1-GAMMA) CATALYTIC SUBUNIT | | Authors: | Kita, A, Matsunaga, S, Takai, A, Kataiwa, H, Wakimoto, T, Fusetani, N, Isobe, M, Miki, K. | | Deposit date: | 2002-01-09 | | Release date: | 2002-05-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the complex between calyculin A and the catalytic subunit of protein phosphatase 1.
Structure, 10, 2002
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8GPZ
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with C239-0012 | | Descriptor: | 3-methyl-6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4, FORMIC ACID, ... | | Authors: | Park, T.H, Lee, B.I. | | Deposit date: | 2022-08-27 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.528 Å) | | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study.
Sci Rep, 13, 2023
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8GQ0
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with STL233497 | | Descriptor: | Bromodomain-containing protein 4, FORMIC ACID, GLYCEROL, ... | | Authors: | Park, T.H, Lee, B.I. | | Deposit date: | 2022-08-27 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Crystal structure of [1,2,4]triazolo[4,3-b]pyridazine derivatives as BRD4 bromodomain inhibitors and structure-activity relationship study.
Sci Rep, 13, 2023
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