6XQH
 
 | | Crystal structure of SCLam E144S mutant, a non-specific endo-beta-1,3(4)-glucanase from family GH16, co-crystallized with cellotriose, presenting a 1,3-beta-D-cellobiosyl-glucose and a cellobiose at active site | | Descriptor: | CALCIUM ION, GH16 family protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, ... | | Authors: | Liberato, M.V, Squina, F. | | Deposit date: | 2020-07-09 | | Release date: | 2021-02-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds.
J.Biol.Chem., 296, 2021
|
|
7BUH
 | | Reduced ferredoxin of carbazole 1,9a-dioxygenase | | Descriptor: | 1,2-ETHANEDIOL, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin CarAc, ... | | Authors: | Matsuzawa, J, Wang, Y.X, Suzuki-Minakuchi, C, Nojiri, H. | | Deposit date: | 2020-04-06 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Reduced ferredoxin of carbazole 1,9a-dioxygenase
To Be Published
|
|
7BUI
 | | Complex of reduced oxygenase and oxidized ferredoxin in carbazole 1,9a- dioxygenase | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FE (II) ION, ... | | Authors: | Matsuzawa, J, Wang, Y.X, Suzuki-Minakuchi, C, Nojiri, H. | | Deposit date: | 2020-04-06 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Complex of reduced oxygenase and oxidized ferredoxin in carbazole 1,9a- dioxygenase
To Be Published
|
|
5MXM
 | | The X-ray structure of human M190I phosphoglycerate kinase 1 mutant | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ilari, A, Fiorillo, A, Cipollone, A, Petrosino, M. | | Deposit date: | 2017-01-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme.
PLoS ONE, 13, 2018
|
|
5AXR
 | |
5OPS
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
|
|
8K14
 | | X-ray crystal structure of 18a in BRD4(1) | | Descriptor: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | | Authors: | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | | Deposit date: | 2023-07-10 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation.
Eur.J.Med.Chem., 263, 2024
|
|
8EK9
 | | Crystal structure of the class A carbapenemase CRH-1 in complex with avibactam at 1.4 Angstrom resolution | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | Power, P, Brunetti, F, Ghiglione, B, Guardabassi, L, Gutkind, G, Klinke, S. | | Deposit date: | 2022-09-20 | | Release date: | 2023-05-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Biochemical and Structural Characterization of CRH-1, a Carbapenemase from Chromobacterium haemolyticum Related to KPC beta-Lactamases.
Antimicrob.Agents Chemother., 67, 2023
|
|
5OWY
 | | Glycogen Phosphorylase in complex with KS252 | | Descriptor: | 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G, Kantsadi, A, Chatzileontiadou, D, Leonidas, D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
|
|
6BZ0
 | | 1.83 Angstrom Resolution Crystal Structure of Dihydrolipoyl Dehydrogenase from Acinetobacter baumannii in Complex with FAD. | | Descriptor: | CHLORIDE ION, Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Grimshaw, S, Kwon, K, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-12-21 | | Release date: | 2018-01-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 1.83 Angstrom Resolution Crystal Structure of Dihydrolipoyl Dehydrogenase from Acinetobacter baumannii in Complex with FAD.
To Be Published
|
|
7R9T
 | | Crystal structure of HPK1 in complex with compound 17 | | Descriptor: | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
|
|
8YMH
 | | BRD4-BD1 in complex with 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4 | | Authors: | Sasaki, C, Miyaguchi, I, Hagihara, S, Ishizawa, K, Endo, J. | | Deposit date: | 2024-03-09 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Discovery of a potent, orally available furopyridine derivative as a novel selective BET BD1 Inhibitor (Part 1).
To Be Published
|
|
5K7G
 | | IRAK4 in complex with AZ3862 | | Descriptor: | (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Ferguson, A.D. | | Deposit date: | 2016-05-26 | | Release date: | 2017-12-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
|
|
4Z2A
 | | Crystal structure of unglycosylated apo human furin @1.89A | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Furin, ... | | Authors: | Gampe, R.T, Pearce, K, Reid, R. | | Deposit date: | 2015-03-29 | | Release date: | 2016-05-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | BacMam production and crystal structure of nonglycosylated apo human furin at 1.89A resolution
Acta Crystallogr.,Sect.F, 2019
|
|
4UVW
 | | Crystal structure of human tankyrase 2 in complex with 4,5-dimethyl-3- phenyl-1,2-dihydroisoquinolin-1-one | | Descriptor: | 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one, SULFATE ION, TANKYRASE-2, ... | | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | | Deposit date: | 2014-08-08 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
|
|
7Z2O
 | | PARP15 catalytic domain in complex with OUL215 | | Descriptor: | 8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-28 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
7Z41
 | | PARP15 catalytic domain in complex with OUL209 | | Descriptor: | 5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Murthy, S, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-03-03 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
|
|
7W2G
 | |
7W2H
 | |
7W2D
 | |
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
|
|
7U1M
 | | Crystal structure of NTMT1 in complex with compound YD206 | | Descriptor: | (1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate, N-terminal Xaa-Pro-Lys N-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Yadav, R, Noinaj, N. | | Deposit date: | 2022-02-21 | | Release date: | 2022-12-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Venglustat Inhibits Protein N-Terminal Methyltransferase 1 in a Substrate-Competitive Manner.
J.Med.Chem., 65, 2022
|
|
6E8Z
 | |
1FUA
 | | L-FUCULOSE 1-PHOSPHATE ALDOLASE CRYSTAL FORM T | | Descriptor: | BETA-MERCAPTOETHANOL, L-FUCULOSE-1-PHOSPHATE ALDOLASE, SULFATE ION, ... | | Authors: | Dreyer, M.K, Schulz, G.E. | | Deposit date: | 1996-02-14 | | Release date: | 1996-10-14 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Refined high-resolution structure of the metal-ion dependent L-fuculose-1-phosphate aldolase (class II) from Escherichia coli.
Acta Crystallogr.,Sect.D, 52, 1996
|
|
5VT1
 | | Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor | | Descriptor: | 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide, Calcium/calmodulin-dependent protein kinase kinase 2, MAGNESIUM ION | | Authors: | Counago, R.M, Asquith, C.R.M, Arruda, P, Edwards, A.M, Gileadi, O, Kalogirou, A.S, Koutentis, P.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-05-15 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Molecules, 23, 2018
|
|
