5UKJ
 
 | | The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | | Deposit date: | 2017-01-23 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
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7QTT
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6MD8
 | | Crystal structure of CTX-M-14 with compound 3 | | Descriptor: | 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine, Beta-lactamase CTX-M-14, DIMETHYL SULFOXIDE | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2018-09-04 | | Release date: | 2019-04-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Acs Infect Dis., 5, 2019
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4ZX0
 | | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R. | | Deposit date: | 2015-05-19 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
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4FHG
 | | Spore photoproduct lyase C140S mutant | | Descriptor: | 1,2-ETHANEDIOL, IRON/SULFUR CLUSTER, SULFATE ION, ... | | Authors: | Benjdia, A, Heil, K, Barends, T.R.M, Carell, T, Schlichting, I. | | Deposit date: | 2012-06-06 | | Release date: | 2012-07-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into recognition and repair of UV-DNA damage by Spore Photoproduct Lyase, a radical SAM enzyme.
Nucleic Acids Res., 40, 2012
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9FFJ
 | | Artificial metalloenzyme with a nickel-based 1,10-phenanthroline cofactor and streptavidin N49M-S112V mutant | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lau, K, Wang, W, Pojer, F, Larabi, A. | | Deposit date: | 2024-05-23 | | Release date: | 2025-01-15 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Artificial Metalloenzymes with Two Catalytic Cofactors for Tandem Abiotic Transformations.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6TKO
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6GB9
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5WSK
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2XCR
 | | The 3.5A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase complexed with GSK299423 and DNA | | Descriptor: | 5'-D(*5UA*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP *GP*CP*TP)-3', 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*GP*CP*CP*CP*TP*AP*CP*GP *GP*CP*TP)-3', 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE, ... | | Authors: | Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-25 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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2AML
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4ZSA
 | | Crystal structure of FGFR1 kinase domain in complex with 7n | | Descriptor: | 4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide, Fibroblast growth factor receptor 1 | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, synthesis and biological evaluation of novel FGFR inhibitors bearing an indazole scaffold.
Org.Biomol.Chem., 13, 2015
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6LYB
 | | PylRS C-terminus domain mutant in complex with 3-Benzothienyl-D-alanine and AMPNP | | Descriptor: | (2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.90366471 Å) | | Cite: | Probing the Active Site of Deubiquitinase USP30 with Noncanonical Tryptophan Analogues.
Biochemistry, 59, 2020
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6LRZ
 | | Crystal structure of Keap1 in complex with dimethyl fumarate (DMF) | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ACETATE ION, Keap1-DC, ... | | Authors: | Padmanabhan, B, Unni, S, Deshmukh, P. | | Deposit date: | 2020-01-16 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1.
Febs J., 288, 2021
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5EKY
 | | Crystal structure of deoxyribose-phosphate aldolase from Escherichia coli (K58E-Y96W mutant) | | Descriptor: | 1,3-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Deoxyribose-phosphate aldolase | | Authors: | Classen, T, Dick, M, Pietruszka, J, Weiergraeber, O.H. | | Deposit date: | 2015-11-04 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Mechanism-based inhibition of an aldolase at high concentrations of its natural substrate acetaldehyde: structural insights and protective strategies.
Chem Sci, 7, 2016
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9I6N
 | | Hen egg-white lysozyme structure collected at EuXFEL SPB/SFX with HVE injection method | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Bean, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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9I6K
 | | Hen egg-white lysozyme structure at 85% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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7THF
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B53 | | Descriptor: | 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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1HRV
 | | HRV14/SDZ 35-682 COMPLEX | | Descriptor: | 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE, HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP1), HUMAN RHINOVIRUS 14 COAT PROTEIN (SUBUNIT VP2), ... | | Authors: | Oren, D.A, Zhang, A, Arnold, E. | | Deposit date: | 1995-03-02 | | Release date: | 1995-06-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | SDZ 35-682, a new picornavirus capsid-binding agent with potent antiviral activity.
Antiviral Res., 26, 1995
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7SC5
 | | Cytoplasmic tail deleted HIV Env trimer in nanodisc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Yang, S, Walz, T. | | Deposit date: | 2021-09-27 | | Release date: | 2022-11-09 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.88 Å) | | Cite: | Dynamic HIV-1 spike motion creates vulnerability for its membrane-bound tripod to antibody attack.
Nat Commun, 13, 2022
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1NMW
 | | Solution structure of the PPIase domain of human Pin1 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION | | Authors: | Bayer, E, Goettsch, S, Mueller, J.W, Griewel, B, Guiberman, E, Mayr, L, Bayer, P. | | Deposit date: | 2003-01-12 | | Release date: | 2003-07-15 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural Analysis of the Mitotic Regulator hPin1 in Solution: INSIGHTS INTO DOMAIN ARCHITECTURE AND SUBSTRATE BINDING.
J.Biol.Chem., 278, 2003
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6LZX
 | | Structure of Phytolacca americana UGT3 with 15-crown-5 | | Descriptor: | 1,2-ETHANEDIOL, 1,4,7,10,13-pentaoxacyclopentadecane, BROMIDE ION, ... | | Authors: | Maharjan, R, Fukuda, Y, Nakayama, T, Nakayama, T, Hamada, H, Ozaki, S, Inoue, T. | | Deposit date: | 2020-02-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Crown-ether-mediated crystal structures of the glycosyltransferase PaGT3 from Phytolacca americana.
Acta Crystallogr D Struct Biol, 76, 2020
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9I6L
 | | Hen egg-white lysozyme structure at 75% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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5B0Q
 | | beta-1,2-Mannobiose phosphorylase from Listeria innocua - mannose complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Lin0857 protein, SULFATE ION, ... | | Authors: | Tsuda, T, Arakawa, T, Fushinobu, S. | | Deposit date: | 2015-11-02 | | Release date: | 2015-12-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization and crystal structure determination of beta-1,2-mannobiose phosphorylase from Listeria innocua
Febs Lett., 589, 2015
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7THD
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B52 | | Descriptor: | Peptidyl-prolyl cis-trans isomerase F, mitochondrial, [(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid | | Authors: | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | Deposit date: | 2022-01-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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