6N7B
 
 | | Structure of the human JAK1 kinase domain with compound 38 | | Descriptor: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Brown, D. | | Deposit date: | 2018-11-27 | | Release date: | 2019-04-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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3B7J
 | | Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with juglone | | Descriptor: | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase, 5-hydroxynaphthalene-1,4-dione, BENZAMIDINE, ... | | Authors: | Zhang, L, Kong, Y.H, Wu, D, Shen, X, Jiang, H.L. | | Deposit date: | 2007-10-31 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Natural product juglone targets three key enzymes from Helicobacter pylori: inhibition assay with crystal structure characterization
ACTA PHARMACOL.SIN., 29, 2008
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6D1C
 | | Crystal structure of NDM-1 complexed with compound 3 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1G
 | | Crystal structure of NDM-1 complexed with compound 9 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1J
 | | Crystal structure of NDM-1 complexed with compound 13 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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9JRP
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound VS-9 | | Descriptor: | 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, Sun, H, Fang, P. | | Deposit date: | 2024-09-29 | | Release date: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystal structure of Aldo-keto reductase 1C3 complexed with compound VS-9
To Be Published
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4PPQ
 | | Mycobacterium tuberculosis RecA citrate bound low temperature structure IIA-CR | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, Protein RecA, ... | | Authors: | Chandran, A.V, Prabu, J.R, Patil, N.K, Muniyappa, K, Vijayan, M. | | Deposit date: | 2014-02-27 | | Release date: | 2015-03-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural studies on Mycobacterium tuberculosis RecA: Molecular plasticity and interspecies variability
J.Biosci., 40, 2015
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7Z5X
 | | ROS1 with AstraZeneca ligand 2 | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.035 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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5BYA
 | | Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PCP)2-IP4 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2015-06-10 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthetic tools for studying the chemical biology of InsP8.
Chem.Commun.(Camb.), 51, 2015
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6SHJ
 | | Escherichia coli AGPase in complex with FBP. Symmetry applied C2 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Glucose-1-phosphate adenylyltransferase | | Authors: | Cifuente, J.O, Comino, N, D'Angelo, C, Marina, A, Gil-Carton, D, Albesa-Jove, D, Guerin, M.E. | | Deposit date: | 2019-08-07 | | Release date: | 2020-02-05 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | The allosteric control mechanism of bacterial glycogen biosynthesis disclosed by cryoEM.
Curr Res Struct Biol, 2, 2020
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7ZFM
 | | Engineered Protein Targeting the Zika Viral Envelope Fusion Loop | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, HEXAETHYLENE GLYCOL, ... | | Authors: | Athayde, D, Archer, M, Viana, I.F.T, Adan, W.C.S, Xavier, L.S.S, Lins, R.D. | | Deposit date: | 2022-04-01 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | In Vitro Neutralisation of Zika Virus by an Engineered Protein Targeting the Viral Envelope Fusion Loop
SSRN, 2022
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3RP2
 | | THE STRUCTURE OF RAT MAST CELL PROTEASE II AT 1.9-ANGSTROMS RESOLUTION | | Descriptor: | RAT MAST CELL PROTEASE II | | Authors: | Reynolds, R, Remington, S, Weaver, L, Fischer, R, Anderson, W, Ammon, H, Matthews, B. | | Deposit date: | 1984-09-10 | | Release date: | 1984-10-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structure of rat mast cell protease II at 1.9-A resolution.
Biochemistry, 27, 1988
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5W3U
 | | Crystal structure of SsoPox AsB5 mutant (V27A-I76T-Y97W-Y99F-L130P-L226V) | | Descriptor: | 1,2-ETHANEDIOL, Aryldialkylphosphatase, COBALT (II) ION, ... | | Authors: | Hiblot, J, Gotthard, G, Jacquet, P, Daude, D, Bergonzi, C, Chabriere, E, Elias, M. | | Deposit date: | 2017-06-08 | | Release date: | 2017-12-20 | | Last modified: | 2021-08-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational engineering of a native hyperthermostable lactonase into a broad spectrum phosphotriesterase.
Sci Rep, 7, 2017
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7F3G
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5W4B
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | | Deposit date: | 2017-06-09 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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6MTT
 | | Crystal structure of VRC46.01 Fab in complex with gp41 peptide | | Descriptor: | Antibody VRC46.01 Fab heavy chain, Antibody VRC46.01 Fb light chain, RV217 founder virus gp41 peptide | | Authors: | Kwon, Y.D, Druz, A, Law, W.H, Peng, D, Veradi, R, Doria-Rose, N.A, Kwong, P.D. | | Deposit date: | 2018-10-21 | | Release date: | 2019-03-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Longitudinal Analysis Reveals Early Development of Three MPER-Directed Neutralizing Antibody Lineages from an HIV-1-Infected Individual.
Immunity, 50, 2019
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4CD1
 | | RnNTPDase2 in complex with PSB-071 | | Descriptor: | 1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONATE, ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 2 | | Authors: | Zebisch, M, Schaefer, P, Straeter, N. | | Deposit date: | 2013-10-29 | | Release date: | 2014-02-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Ntpdase2 in Complex with the Sulfoanthraquinone Inhibitor Psb-071.
J.Struct.Biol., 185, 2014
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7W59
 | | The cryo-EM structure of human pre-C*-I complex | | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent RNA helicase DHX8, ... | | Authors: | Zhan, X, Lu, Y, Shi, Y. | | Deposit date: | 2021-11-29 | | Release date: | 2022-06-22 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of exon ligation by human spliceosome.
Mol.Cell, 82, 2022
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6W8A
 | | K2P2.1 (TREK-1):ML335 complex, 10 mM K+ | | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2020-03-20 | | Release date: | 2021-01-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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6AD5
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6LMS
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6R59
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1XQ5
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4NWG
 | | Crystal structure of the tyrosine phosphatase SHP-2 with E139D mutation | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battalie, K, Chirgadze, N.Y. | | Deposit date: | 2013-12-06 | | Release date: | 2014-12-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of the tyrosine phosphatase SHP-2 with E139D mutation
To be Published
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7YDX
 | | Crystal structure of human RIPK1 kinase domain in complex with compound RI-962 | | Descriptor: | 1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Zhang, L, Wang, Y, Li, Y, Wu, C, Luo, X, Wang, T, Lei, J, Yang, S. | | Deposit date: | 2022-07-04 | | Release date: | 2023-04-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.642 Å) | | Cite: | Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Nat Commun, 13, 2022
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