9CQE
 
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9BYJ
 | | Crystal Structure of Hck in complex with the Src-family kinase inhibitor A-419259 | | Descriptor: | 1,2-ETHANEDIOL, 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Selzer, A.M, Alvarado, J.J, Smithgall, T.E. | | Deposit date: | 2024-05-23 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cocrystallization of the Src-Family Kinase Hck with the ATP-Site Inhibitor A-419259 Stabilizes an Extended Activation Loop Conformation.
Biochemistry, 63, 2024
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5J78
 | | Crystal structure of an Acetylating Aldehyde Dehydrogenase from Geobacillus thermoglucosidasius | | Descriptor: | ACETATE ION, Acetaldehyde dehydrogenase (Acetylating), GLYCEROL, ... | | Authors: | Crennell, S.J, Extance, J.P, Danson, M.J. | | Deposit date: | 2016-04-06 | | Release date: | 2016-09-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of an acetylating aldehyde dehydrogenase from the thermophilic ethanologen Geobacillus thermoglucosidasius.
Protein Sci., 25, 2016
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6H34
 | | The crystal structure of human carbonic anhydrase II in complex with 4-[(4-fluorophenyl)methyl]-1-piperazinyl]benzenesulfonamide. | | Descriptor: | 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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9CPM
 | | Thermus thermophilus HB27 laccase (Tth-Lac) mutant with partial deletion of beta-hairpin sequence | | Descriptor: | COPPER (II) ION, GLYCEROL, Laccase | | Authors: | Lee, J, Miranda-Zaragoza, B, Rodriguez-Almazan, C, Strynadka, N.C.J. | | Deposit date: | 2024-07-18 | | Release date: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Function Relationship of the beta-Hairpin of Thermus thermophilus HB27 Laccase.
Int J Mol Sci, 26, 2025
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5MQQ
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5J7I
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6LJJ
 | | Swine dUTPase in complex with alpha,beta-iminodUTP and magnesium ion | | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial isoform 1, ... | | Authors: | Liang, R, Peng, G.Q. | | Deposit date: | 2019-12-16 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural comparisons of host and African swine fever virus dUTPases reveal new clues for inhibitor development.
J.Biol.Chem., 296, 2020
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5JO9
 | | Structural characterization of the thermostable Bradyrhizobium japonicum d-sorbitol dehydrogenase | | Descriptor: | PHOSPHATE ION, Ribitol 2-dehydrogenase, sorbitol | | Authors: | Fredslund, F, Otten, H, Navarro Poulsen, J.-C, Lo Leggio, L. | | Deposit date: | 2016-05-02 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.894 Å) | | Cite: | Structural characterization of the thermostable Bradyrhizobium japonicumD-sorbitol dehydrogenase.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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5N5H
 | | Crystal structure of metallo-beta-lactamase VIM-1 in complex with ML302F inhibitor | | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Salimraj, R, Hinchliffe, P, Spencer, J. | | Deposit date: | 2017-02-14 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
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5N29
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5N5I
 | | Crystal Structure of VIM-1 metallo-beta-lactamase in complex with hydrolysed meropenem | | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Salimraj, R, Hinchliffe, P, Spencer, J. | | Deposit date: | 2017-02-14 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases.
FEBS J., 286, 2019
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5N0D
 | | Crystal structure of human carbonic anhydrase II in complex with (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide. | | Descriptor: | (R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Di Fiore, A, De Simone, G. | | Deposit date: | 2017-02-02 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
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5N5G
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5NPU
 | | Inferred ancestral pyruvate decarboxylase | | Descriptor: | ANC27, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Buddrus, L, Crennell, S.J, Leak, D.J, Danson, M.J, Andrews, E.S.V, Arcus, V.L. | | Deposit date: | 2017-04-19 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of an inferred ancestral bacterial pyruvate decarboxylase.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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6LGT
 | | Complex structure of HPPD with an inhibitor Y16542 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, ... | | Authors: | Lin, H.Y, Yang, W.C, Yang, G.F. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.794 Å) | | Cite: | Discovery of Novel Pyrazole-Quinazoline-2,4-dione Hybrids as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors.
J.Agric.Food Chem., 68, 2020
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8Z4B
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6H2Z
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide. | | Descriptor: | 4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6H33
 | | The crystal structure of human carbonic anhydrase II in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide. | | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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6LT8
 | | HSP90 in complex with KW-2478 | | Descriptor: | 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-21 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.593 Å) | | Cite: | Anti-NSCLC activity in vitro of Hsp90 N inhibitor KW-2478 and complex crystal structure determination of Hsp90 N -KW-2478.
J.Struct.Biol., 213, 2021
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5LRQ
 | | BRD4 in complex with ERK5 inhibitor XMD8-92 | | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Martin, M.P, Noble, M.E.M. | | Deposit date: | 2016-08-19 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Eur.J.Med.Chem., 178, 2019
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6GDW
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8E0G
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6MAB
 | | 1.7A resolution structure of RsbU from Chlamydia trachomatis (periplasmic domain) | | Descriptor: | ISOPROPYL ALCOHOL, Sigma regulatory family protein-PP2C phosphatase | | Authors: | Dmitriev, A, Lovell, S, Battaile, K.P, Soules, K, Hefty, P.S. | | Deposit date: | 2018-08-27 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and ligand binding analyses of the periplasmic sensor domain of RsbU in Chlamydia trachomatis support a role in TCA cycle regulation.
Mol.Microbiol., 113, 2020
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6H37
 | | The crystal structure of human carbonic anhydrase VII in complex with 4-(4-phenyl)-4-hydroxy-1-piperidine-1-carbonyl)benzenesulfonamide | | Descriptor: | 4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide, Carbonic anhydrase 7, ZINC ION | | Authors: | Buemi, M.R, Di Fiore, A, De Luca, L, Ferro, S, Mancuso, F, Monti, S.M, Buonanno, M, Angeli, A, Russo, E, De Sarro, G, Supuran, C.T, De Simone, G, Gitto, R. | | Deposit date: | 2018-07-17 | | Release date: | 2018-12-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring structural properties of potent human carbonic anhydrase inhibitors bearing a 4-(cycloalkylamino-1-carbonyl)benzenesulfonamide moiety.
Eur J Med Chem, 163, 2018
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