4W8D
 
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | | Descriptor: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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6SDA
 | | Bd2924 C10 acyl-coenzymeA bound form | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Probable acyl-CoA dehydrogenase, decanoyl-CoA | | Authors: | Lovering, A.L, Harding, C.J. | | Deposit date: | 2019-07-26 | | Release date: | 2019-09-11 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Target highlights in CASP13: Experimental target structures through the eyes of their authors.
Proteins, 87, 2019
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6CVB
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4W8J
 | | Structure of the full-length insecticidal protein Cry1Ac reveals intriguing details of toxin packaging into in vivo formed crystals | | Descriptor: | CALCIUM ION, POTASSIUM ION, Pesticidal crystal protein cry1Ac | | Authors: | Evdokimov, A.G, Moshiri, F, Sturman, E.J, Rydel, T.J, Zheng, M, Seale, J.W, Franklin, S. | | Deposit date: | 2014-08-25 | | Release date: | 2014-09-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Structure of the full-length insecticidal protein Cry1Ac reveals intriguing details of toxin packaging into in vivo formed crystals.
Protein Sci., 23, 2014
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4W8W
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4W63
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Pesaresi, A, Samez, S, Lamba, D. | | Deposit date: | 2014-08-20 | | Release date: | 2015-09-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
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4WAI
 | | Structural characterization of the late competence protein ComFB from Bacillus subtilis. | | Descriptor: | ComF operon protein 2, ZINC ION | | Authors: | Sysoeva, T.A, Bane, L.B, Xiao, D, Gaudet, R, Burton, B.M. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.427 Å) | | Cite: | Structural characterization of the late competence protein ComFB from Bacillus subtilis.
Biosci.Rep., 35, 2015
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4N5K
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4WBF
 | | Acinetobacter baumannii SDF NDK | | Descriptor: | Nucleoside diphosphate kinase | | Authors: | Hu, Y, Liu, Y. | | Deposit date: | 2014-09-03 | | Release date: | 2015-06-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural and Functional Characterization of Acinetobacter baumannii Nucleoside Diphosphate Kinase
Prog.Biochem.Biophys., 42, 2015
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4WD8
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6MZJ
 | | Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer, 2 Fabs bound, sharpened map | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 426c DS-SOSIP D3, ... | | Authors: | Borst, A.J, Weidle, C.E, Gray, M.D, Frenz, B, Snijder, J, Joyce, M.G, Georgiev, I.S, Stewart-Jones, G.B.E, Kwong, P.D, McGuire, A.T, DiMaio, F, Stamatatos, L, Pancera, M, Veesler, D. | | Deposit date: | 2018-11-05 | | Release date: | 2018-11-14 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer and a glycosylated HIV-1 gp120 core.
Elife, 7, 2018
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4V3Y
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine | | Descriptor: | 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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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
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6SAR
 | | E coli BepA/YfgC | | Descriptor: | Beta-barrel assembly-enhancing protease, SULFATE ION, ZINC ION | | Authors: | Lovering, A.L, Cadby, I.T. | | Deposit date: | 2019-07-17 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Function Characterization of the Conserved Regulatory Mechanism of the Escherichia coli M48 Metalloprotease BepA.
J.Bacteriol., 203, 2020
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7AAC
 | | Crystal structure of the catalytic domain of human PARP1 in complex with veliparib | | Descriptor: | (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D. | | Deposit date: | 2020-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.593 Å) | | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
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4UU6
 | | CRYSTAL STRUCTURE OF THE PDZ DOMAIN OF PALS1 | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ivanova, M.E, Purkiss, A.G, McDonald, N.Q. | | Deposit date: | 2014-07-24 | | Release date: | 2015-01-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of the human Pals1 PDZ domain with and without ligand suggest gated access of Crb to the PDZ peptide-binding groove.
Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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4UX4
 | | Crystal structure of human tankyrase 2 in complex with 1-methyl-7-(4- methylphenyl)-5-oxo-5,6-dihydro-1,6-naphthyridin-1-ium | | Descriptor: | (1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-19 | | Release date: | 2015-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives as Inhibitors of the Tankyrases.
Bioorg.Med.Chem., 23, 2015
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4W4O
 | | High-resolution crystal structure of Fc bound to its human receptor Fc-gamma-RI | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, GLYCEROL, ... | | Authors: | Caaveiro, J.M.M, Kiyoshi, M, Tsumoto, K. | | Deposit date: | 2014-08-15 | | Release date: | 2015-04-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for binding of human IgG1 to its high-affinity human receptor Fc gamma RI
Nat Commun, 6, 2015
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3M75
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4W80
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4UVU
 | | Crystal structure of human tankyrase 2 in complex with 1-((4-(5- methyl-1-oxo-1,2-dihydroisoquinolin-3-yl)phenyl)methyl)pyrrolidin-1- ium | | Descriptor: | 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | 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 (1.95 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
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4UR9
 | | Structure of ligand bound glycosylhydrolase | | Descriptor: | 4-ethoxyquinazoline, CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, ... | | Authors: | Darby, J.F, Landstroem, J, Roth, C, He, Y, Schultz, M, Davies, G.J, Hubbard, R.E. | | Deposit date: | 2014-06-27 | | Release date: | 2015-02-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Selective Small-Molecule Activators of a Bacterial Glycoside Hydrolase.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4V3G
 | | Crystal structure of CymA from Klebsiella oxytoca | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, CYMA PROTEIN | | Authors: | van den Berg, B, Bhamidimarri, S.P, Kleinekathoefer, U, Winterhalter, M. | | Deposit date: | 2014-10-18 | | Release date: | 2015-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.513 Å) | | Cite: | Outer-membrane translocation of bulky small molecules by passive diffusion.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
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4URM
 | | Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin | | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA GYRASE SUBUNIT B | | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | | Deposit date: | 2014-06-30 | | Release date: | 2014-07-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.
Acs Chem.Biol., 9, 2014
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4UUU
 | | 1.7 A resolution structure of human cystathionine beta-synthase regulatory domain (del 516-525) in complex with SAM | | Descriptor: | 1,2-ETHANEDIOL, CYSTATHIONINE BETA-SYNTHASE, S-ADENOSYLMETHIONINE | | Authors: | Kopec, J, McCorvie, T.J, Fitzpatrick, F, Strain-Damerell, C, Froese, D.S, Tallant, C, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | Deposit date: | 2014-07-31 | | Release date: | 2014-08-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Inter-Domain Communication of Human Cystathionine Beta Synthase: Structural Basis of S-Adenosyl-L-Methionine Activation.
J.Biol.Chem., 289, 2014
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