7SK9
 
 | | Cryo-EM structure of human ACKR3 in complex with a small molecule partial agonist CCX662, and an intracellular Fab | | Descriptor: | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium, Atypical chemokine receptor 3, CHOLESTEROL, ... | | Authors: | Yen, Y.C, Schafer, C.T, Gustavsson, M, Handel, T.M, Tesmer, J.J.G. | | Deposit date: | 2021-10-19 | | Release date: | 2022-07-27 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structures of atypical chemokine receptor 3 reveal the basis for its promiscuity and signaling bias.
Sci Adv, 8, 2022
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4NW6
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4ZSM
 | | BACE crystal structure with bicyclic aminothiazine fragment | | Descriptor: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Timm, D.E. | | Deposit date: | 2015-05-13 | | Release date: | 2015-06-10 | | Last modified: | 2015-06-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4NFM
 | | Human tau tubulin kinase 1 (TTBK1) | | Descriptor: | GLYCEROL, Tau-tubulin kinase 1 | | Authors: | Sheriff, S. | | Deposit date: | 2013-10-31 | | Release date: | 2014-02-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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4ZTE
 | | Crystal structure of human E-Cadherin (residues 3-213) in complex with a peptidomimetic inhibitor | | Descriptor: | CALCIUM ION, Cadherin-1, N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine | | Authors: | Nardone, V, Lucarelli, A.P, Dalle Vedove, A, Parisini, E. | | Deposit date: | 2015-05-14 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of Human E-Cadherin-EC1EC2 in Complex with a Peptidomimetic Competitive Inhibitor of Cadherin Homophilic Interaction.
J.Med.Chem., 59, 2016
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6SNZ
 | | Crystal structure of lamin A coil1b tetramer | | Descriptor: | GLYCEROL, Prelamin-A/C | | Authors: | Lilina, A.V, Chernyatina, A.A, Guzenko, D, Strelkov, S.V. | | Deposit date: | 2019-08-28 | | Release date: | 2019-10-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Lateral A11type tetramerization in lamins.
J.Struct.Biol., 209, 2020
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4NGJ
 | | Dialyzed HEW lysozyme batch crystallized in 1.0 M RbCl and collected at 100 K | | Descriptor: | CHLORIDE ION, Lysozyme C, RUBIDIUM ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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6SIK
 | | SAD structure of Hen Egg White Lysozyme recovered by continuous rotation data collection and univariate analysis | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Garcia-Bonete, M.J, Katona, G. | | Deposit date: | 2019-08-10 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.61007011 Å) | | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing.
Acta Crystallogr.,Sect.A, 75, 2019
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4ZTH
 | | Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery | | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine, BETA-MERCAPTOETHANOL, ... | | Authors: | Grum-Tokars, V.L, Roy, S.M, Watterson, D.M. | | Deposit date: | 2015-05-14 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
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7SH1
 | | Class II UvrA protein - Ecm16 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Excinuclease ABC subunit UvrA, ... | | Authors: | Grade, P, Erlandson, A, Ullah, A, Mathews, I.I, Chen, X, Kim, C.-Y, Mera, P.E. | | Deposit date: | 2021-10-07 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural and functional analyses of the echinomycin resistance conferring protein Ecm16 from Streptomyces lasalocidi.
Sci Rep, 13, 2023
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4ZTR
 | | Human Aurora A catalytic domain bound to FK1141 | | Descriptor: | 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid, Aurora kinase A | | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | Deposit date: | 2015-05-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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6SGD
 | | Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24 | | Descriptor: | 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SODIUM ION, ... | | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | | Deposit date: | 2019-08-04 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
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7SKH
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5TFA
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dUTP | | Descriptor: | Cystic fibrosis transmembrane conductance regulator, DEOXYURIDINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-24 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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6SOX
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2019-08-30 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5TFG
 | | Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with 5-methyl-UTP | | Descriptor: | 5-Methyluridine triphosphate, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | | Deposit date: | 2016-09-25 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
To Be Published
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6GES
 | | Crystal structure of ERK1 covalently bound to SM1-71 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 3, N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide, ... | | Authors: | Chaikuad, A, Suman, R, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-04-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Leveraging Compound Promiscuity to Identify Targetable Cysteines within the Kinome.
Cell Chem Biol, 26, 2019
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6SHI
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8W9J
 | | Crystal structure of human CLEC12A ectodomain complexed with 50C1 Fab | | Descriptor: | Anti-human CLEC12A antibody 50C1 heavy chain, Anti-human CLEC12A antibody 50C1 light chain, C-type lectin domain family 12 member A | | Authors: | Mori, S, Nagae, M, Yamasaki, S. | | Deposit date: | 2023-09-05 | | Release date: | 2024-03-06 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of the complex of CLEC12A and an antibody that interferes with binding of diverse ligands.
Int.Immunol., 36, 2024
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6SIL
 | | SAD structure of Hen Egg White Lysozyme recovered by inverse beam geometry data collection and multivariate analysis of Friedel pairs | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Garcia-Bonete, M.J, Katona, G. | | Deposit date: | 2019-08-10 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.61018026 Å) | | Cite: | Bayesian machine learning improves single-wavelength anomalous diffraction phasing.
Acta Crystallogr.,Sect.A, 75, 2019
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6FSJ
 | | Crystal structure of TCE-treated Lysozyme | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Lysozyme C | | Authors: | Pichlo, C, Baumann, U. | | Deposit date: | 2018-02-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Improved protein-crystal identification by using 2,2,2-trichloroethanol as a fluorescence enhancer.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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8XOV
 | | The Crystal Structure of N-terminal kinase domain of human RSK-1 from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Ribosomal protein S6 kinase alpha-1 | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Zhang, B. | | Deposit date: | 2024-01-02 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The Crystal Structure of N-terminal kinase domain of human RSK-1 from Biortus.
To Be Published
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8XEY
 | | The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ribosomal protein S6 kinase alpha-3 | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Zhang, B. | | Deposit date: | 2023-12-13 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The Crystal Structure of C-terminal kinase domain of RSK2 from Biortus
To Be Published
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4ZYL
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5TLK
 | | COMPLEX BETWEEN HUMAN CD27 AND FAB FRAGMENTS OF ANTIBODIES M2177 AND H2191 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CD27 antigen, H2191 HEAVY CHAIN, ... | | Authors: | Teplyakov, A, Obmolova, G, Malia, T, Gilliland, G.L. | | Deposit date: | 2016-10-11 | | Release date: | 2017-02-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Epitope-dependent mechanisms of CD27 neutralization revealed by X-ray crystallography.
Mol. Immunol., 83, 2017
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