7RXF
 
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6Q3Y
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i | | Descriptor: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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4KA4
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7SEH
 | | Glucose-6-phosphate 1-dehydrogenase (K403QdLtL) | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mathews, I.I, Garcia, A.A, Wakatsuki, S, Mochly-Rosen, D. | | Deposit date: | 2021-09-30 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Stabilization of glucose-6-phosphate dehydrogenase oligomers enhances catalytic activity and stability of clinical variants.
J.Biol.Chem., 298, 2022
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7RY4
 | | Multi-conformer model of Ketosteroid Isomerase Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to a transition state analog at 250 K | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-08-24 | | Release date: | 2022-11-09 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Ensemble-function relationships to dissect mechanisms of enzyme catalysis.
Sci Adv, 8, 2022
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7SJE
 | | Crystal structure of dehaloperoxidase B in complex with p-cymene | | Descriptor: | 1-methyl-4-(1-methylethyl)benzene, Dehaloperoxidase B, OXYGEN MOLECULE, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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6Q7D
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL13 | | Descriptor: | 3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-12-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.978 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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7SJB
 | | Crystal structure of dehaloperoxidase B in complex with alpha-terpinene | | Descriptor: | 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.718 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7RXK
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6PVK
 | | Bacterial 45SRbgA ribosomal particle class A | | Descriptor: | 23S rRNA, 50S ribosomal protein L13, 50S ribosomal protein L14, ... | | Authors: | Ortega, J, Seffouh, A, Jain, N, Jahagirdar, D, Basu, K, Razi, A, Ni, X, Guarne, A, Britton, R.A. | | Deposit date: | 2019-07-20 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural consequences of the interaction of RbgA with a 50S ribosomal subunit assembly intermediate.
Nucleic Acids Res., 47, 2019
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6QAL
 | | ERK2 mini-fragment binding | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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4KF2
 | | Structure of the P4509 BM3 A82F F87V heme domain | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leys, D. | | Deposit date: | 2013-04-26 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias.
J.Biol.Chem., 288, 2013
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7SJD
 | | Crystal structure of dehaloperoxidase B in complex with terpinolene | | Descriptor: | 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Yun, D, Malewschik, T. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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7SJI
 | | Crystal structure of dehaloperoxidase B in complex with R-(+)-limonene | | Descriptor: | (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7SEI
 | | Glucose-6-phosphate 1-dehydrogenase (K403Q) | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mathews, I.I, Garcia, A.A, Wakatsuki, S, Mochly-Rosen, D. | | Deposit date: | 2021-09-30 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Stabilization of glucose-6-phosphate dehydrogenase oligomers enhances catalytic activity and stability of clinical variants.
J.Biol.Chem., 298, 2022
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7SJC
 | | Crystal structure of dehaloperoxidase B in complex with gamma-terpinene | | Descriptor: | 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Malewschik, T, Yun, D, de Serrano, V.S, Ghiladi, R.A. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7SJG
 | | Structure of Dehaloperoxidase B in Complex with Thymoquinone | | Descriptor: | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one, 2-methyl-5-(propan-2-yl)benzene-1,4-diol, Dehaloperoxidase B, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7SJH
 | | Crystal structure of dehaloperoxidase B in complex with S-(-)-limonene | | Descriptor: | (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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7SJF
 | | Structure of Dehaloperoxidase B in Complex with Thymol | | Descriptor: | 5-METHYL-2-(1-METHYLETHYL)PHENOL, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T, Yun, D. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Multifunctional Globin Dehaloperoxidase as a Biocatalyst in the Oxidation of Monoterpenes
To Be Published
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6Q30
 | | Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 5 | | Descriptor: | (7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Celenza, G, Venturelli, A, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6Q3E
 | | Dye type peroxidase Aa from Streptomyces lividans: 274.4 kGy structure | | Descriptor: | Deferrochelatase/peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ebrahim, A, Moreno-Chicano, T, Worrall, J.A.R, Strange, R.W, Axford, D, Sherrell, D.A, Appleby, M, Owen, R.L. | | Deposit date: | 2018-12-04 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins.
Iucrj, 6, 2019
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4KOL
 | | The structure of hemagglutinin from avian-origin H7N9 influenza virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2 | | Authors: | Shi, Y, Zhang, W, Wang, F, Qi, J, Song, H, Wu, Y, Gao, F, Zhang, Y, Fan, Z, Gong, W, Wang, D, Shu, Y, Wang, Y, Yan, J, Gao, G.F. | | Deposit date: | 2013-05-12 | | Release date: | 2013-11-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Structures and receptor binding of hemagglutinins from human-infecting H7N9 influenza viruses.
Science, 342, 2013
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4KLN
 | | Structure of p97 N-D1 A232E mutant in complex with ATPgS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Transitional endoplasmic reticulum ATPase | | Authors: | Xia, D, Tang, W.K. | | Deposit date: | 2013-05-07 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Altered Intersubunit Communication Is the Molecular Basis for Functional Defects of Pathogenic p97 Mutants.
J.Biol.Chem., 288, 2013
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6Q6G
 | | Cryo-EM structure of the APC/C-Cdc20-Cdk2-cyclinA2-Cks2 complex, the D1 box class | | Descriptor: | Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1, Anaphase-promoting complex subunit 10, Anaphase-promoting complex subunit 11, ... | | Authors: | Zhang, S, Barford, D. | | Deposit date: | 2018-12-11 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cyclin A2 degradation during the spindle assembly checkpoint requires multiple binding modes to the APC/C.
Nat Commun, 10, 2019
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