5EYK
 
 | | CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 | | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, Aurora kinase B-A, Inner centromere protein A | | Authors: | Bader, G, Zoephel, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-08-17 | | Last modified: | 2016-10-19 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases.
Mol.Cancer Ther., 15, 2016
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6BFB
 | | Crystal structure of a F. nucleatum FMN riboswitch bound to WG-3 | | Descriptor: | 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid, MAGNESIUM ION, RNA (54-MER), ... | | Authors: | Rizvi, N.F, Fischmann, T.O. | | Deposit date: | 2017-10-26 | | Release date: | 2018-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Discovery of Selective RNA-Binding Small Molecules by Affinity-Selection Mass Spectrometry.
ACS Chem. Biol., 13, 2018
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6UGO
 | | Human Carbonic Anhydrase IX-mimic complexed with SB4-205 | | Descriptor: | 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, CITRIC ACID, Carbonic anhydrase IX-mimic, ... | | Authors: | Murray, A.B, McKenna, R, Lomelino, C.L. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.457 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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8PE4
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6UGP
 | | Human Carbonic Anhydrase 2 complexed with SB4-206 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ... | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-09-26 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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5IKG
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8ORC
 | | Mus Musculus Acetylcholinesterase in complex with AL237 | | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.E, Linusson, A. | | Deposit date: | 2023-04-13 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enzyme Dynamics Determine Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes
To Be Published
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6VJ3
 | | Carbonic Anhydrase II in complex with pyrimidine-based inhibitor | | Descriptor: | 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Lomelino, C.L, McKenna, R. | | Deposit date: | 2020-01-14 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells.
Eur.J.Med.Chem., 190, 2020
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6KF1
 | | Microbial Hormone-sensitive lipase- E53 mutant S162A | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, HEXANOIC ACID, ... | | Authors: | Xiaochen, Y, Zhengyang, L, Xuewei, X, Jixi, L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Functional and Structural Insights into Environmental Adaptation of a Novel Hormone-sensitive Lipase, E53, Obtained from Erythrobacter longus
To Be Published
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4YJV
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6EQ9
 | | Crystal structure of JNK3 in complex with AMP-PCP | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Macedo, J.T, Stehle, T, Blaum, B.S. | | Deposit date: | 2017-10-12 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
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6E9L
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6E9W
 | | Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor | | Descriptor: | N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION | | Authors: | Judge, R.A, Hobson, A.D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
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6EKD
 | | Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine, BETA-MERCAPTOETHANOL, ... | | Authors: | Macedo, J.T, Stehle, T, Blaum, B.S. | | Deposit date: | 2017-09-26 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
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6ED6
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6EK8
 | | YaxB from Yersinia enterocolitica | | Descriptor: | YaxB | | Authors: | Braeuning, B, Groll, M. | | Deposit date: | 2017-09-25 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
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6EMH
 | | Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine, BETA-MERCAPTOETHANOL, ... | | Authors: | Macedo, J.T, Stehle, T, Blaum, B.S. | | Deposit date: | 2017-10-02 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
ACS Omega, 3, 2018
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6TME
 | | Monomeric LRX8 in complex with RALF4. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(3-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Moussu, S, Caroline, C, Santos-Fernandez, G, Wehrle, S, Grossniklaus, U, Santiago, J. | | Deposit date: | 2019-12-04 | | Release date: | 2020-03-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural basis for recognition of RALF peptides by LRX proteins during pollen tube growth.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6EK4
 | | PaxB from Photorhabdus luminescens | | Descriptor: | PaxB, SODIUM ION | | Authors: | Braeuning, B, Groll, M. | | Deposit date: | 2017-09-25 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
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6EL1
 | | YaxAB pore complex | | Descriptor: | YaxA, YaxB | | Authors: | Braeuning, B, Bertosin, E, Dietz, H, Groll, M. | | Deposit date: | 2017-09-27 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
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6EK7
 | | YaxA from Yersinia enterocolitica | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, YaxA | | Authors: | Braeuning, B, Groll, M. | | Deposit date: | 2017-09-25 | | Release date: | 2018-05-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and mechanism of the two-component alpha-helical pore-forming toxin YaxAB.
Nat Commun, 9, 2018
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6E99
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6YHG
 | | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a) | | Descriptor: | 1-(3-methoxyphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, D-PHENYLALANINE, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | | Deposit date: | 2020-03-29 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)
To be published
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6YHJ
 | | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e) | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sandner, A, Heine, A, Klebe, G, Collins, C. | | Deposit date: | 2020-03-30 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Thrombin in complex with D-Phe-Pro-2-chlorothiophen derivative (16e)
To be published
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3LSA
 | | Padron0.9-OFF (non-fluorescent state) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Padron0.9, ... | | Authors: | Brakemann, T, Weber, G, Trowitzsch, S, Wahl, M.C, Jakobs, S. | | Deposit date: | 2010-02-12 | | Release date: | 2010-03-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Molecular basis of the light-driven switching of the photochromic fluorescent protein Padron.
J.Biol.Chem., 285, 2010
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