6OOD
 
 | | Structure of the pterocarpan synthase dirigent protein PsPTS1 | | Descriptor: | pterocarpan synthase dirigent protein PsPTS1 | | Authors: | Smith, C.A. | | Deposit date: | 2019-04-23 | | Release date: | 2020-04-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Pterocarpan synthase (PTS) structures suggest a common quinone methide-stabilizing function in dirigent proteins and proteins with dirigent-like domains.
J.Biol.Chem., 295, 2020
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7T1G
 | | Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU385595 | | Descriptor: | (8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine, Pantothenate kinase CAB1 | | Authors: | Gihaz, S, Ben Mamoun, C. | | Deposit date: | 2021-12-01 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Structure, 30, 2022
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8AOF
 | | Specific covalent inhibitor(16) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.615 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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7T63
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6GMD
 | | The crystal structure of CK2alpha in complex with compound 3 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, Iegre, J, North, A, De Fusco, C, Georgiou, K, Lubin, A, Carro, L, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2018-05-25 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface.
Bioorg. Med. Chem., 26, 2018
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8AO4
 | | Specific covalent inhibitor (5) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.825 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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6GNW
 | | Crystal Structure Of Sea Bream Transthyretin in complex with 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) | | Descriptor: | 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid, Transthyretin | | Authors: | Grundstrom, C, Zhang, J, Olofsson, A, Andersson, P.L, Sauer-Eriksson, A.E. | | Deposit date: | 2018-05-31 | | Release date: | 2018-07-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Interspecies Variation between Fish and Human Transthyretins in Their Binding of Thyroid-Disrupting Chemicals.
Environ. Sci. Technol., 52, 2018
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6C8Z
 | | Last common ancestor of ADP-dependent phosphofructokinases from Methanosarcinales | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADP-dependent phosphofructokinase, MAGNESIUM ION, ... | | Authors: | Castro-Fernandez, V, Gonzalez-Ordenes, F, Munoz, S, Fuentes, N, Leonardo, D, Fuentealba, M, Herrera-Morande, A, Maturana, P, Villalobos, P, Garratt, R. | | Deposit date: | 2018-01-25 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | ADP-Dependent Kinases From the Archaeal OrderMethanosarcinalesAdapt to Salt by a Non-canonical Evolutionarily Conserved Strategy.
Front Microbiol, 9, 2018
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7AEI
 | | Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | | Descriptor: | 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | | Authors: | Hargreaves, D. | | Deposit date: | 2020-09-17 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation
Cancer Res., 79, 2019
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6C6Q
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7B4P
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7SVQ
 | | Crystal Structure of L-galactose dehydrogenase from Spinacia oleracea in complex with NAD+ | | Descriptor: | L-galactose dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Santillan, J.A.V, Cabrejos, D.A.L, Pereira, H.M, Gomez, J.C.C, Garratt, R.C. | | Deposit date: | 2021-11-19 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Characterization of L-Galactose Dehydrogenase: An Essential Enzyme for Vitamin C Biosynthesis.
Plant Cell.Physiol., 63, 2022
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8AO3
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.778 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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6YTA
 | | CLK1 bound with imidazopyridazine (Cpd 1) | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6GP7
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8AOJ
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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6KNK
 | | Crystal structure of SbnH in complex with citryl-diaminoethane | | Descriptor: | (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID, (2~{S})-2-[2-[2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]ethylamino]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid, PHOSPHATE ION, ... | | Authors: | Tang, J, Ju, Y, Zhou, H. | | Deposit date: | 2019-08-05 | | Release date: | 2019-11-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights into Substrate Recognition and Activity Regulation of the Key Decarboxylase SbnH in Staphyloferrin B Biosynthesis.
J.Mol.Biol., 431, 2019
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6C9J
 | | AMP-activated protein kinase bound to pharmacological activator R734 | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Yan, Y, Zhou, X.E, Novick, S, Shaw, S.J, Li, Y, Brunzelle, J.S, Hitoshi, Y, Griffin, P.R, Xu, H.E, Melcher, K. | | Deposit date: | 2018-01-26 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
J. Biol. Chem., 294, 2019
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8AO9
 | | Specific covalent inhibitor(10) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.624 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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6YTG
 | | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | | Descriptor: | (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile, Dual specificity protein kinase CLK1 | | Authors: | Schroeder, M, Chaikuad, A, Huber, K, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-24 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6C7J
 | | Crystal structure of human phosphodiesterase 2A with 1-(5-tert-butoxy-2-chloro-phenyl)-N-isobutyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | | Descriptor: | 1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2018-01-22 | | Release date: | 2018-08-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused by Protein Conformational Changes.
J. Med. Chem., 61, 2018
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6QGW
 | | Crystal structure of E.coli BamA beta-barrel in complex with nanobody E6 | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, NanoE6, Outer membrane protein assembly factor BamA | | Authors: | Hartmann, J.-B, Kaur, H, Jakob, R.P, Zahn, M, Zimmermann, I, Seeger, M, Maier, T, Hiller, S. | | Deposit date: | 2019-01-14 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.938 Å) | | Cite: | Identification of conformation-selective nanobodies against the membrane protein insertase BamA by an integrated structural biology approach.
J.Biomol.Nmr, 73, 2019
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6GH9
 | | USP15 catalytic domain in complex with small molecule | | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, DIMETHYL SULFOXIDE, Ubiquitin carboxyl-terminal hydrolase 15, ... | | Authors: | Ward, S.J, Gratton, H.E, Caulton, S.G, Emsley, J, Dreveny, I. | | Deposit date: | 2018-05-06 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The structure of the deubiquitinase USP15 reveals a misaligned catalytic triad and an open ubiquitin-binding channel.
J. Biol. Chem., 293, 2018
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8AOC
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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6QHA
 | | Crystal Structure of Human Kallikrein 6 in complex with GSK3205388B | | Descriptor: | GLYCEROL, Kallikrein-6, UNKNOWN ATOM OR ION, ... | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-16 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.
Bioorg. Med. Chem. Lett., 29, 2019
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