6FFS
 
 | | Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors | | Descriptor: | 3C Protease, SULFATE ION, ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide | | Authors: | Wiesmann, C, Farady, C. | | Deposit date: | 2018-01-09 | | Release date: | 2018-02-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6BDE
 | | Crystal structure of Fe(II) unliganded H-NOX protein mutant A71G from K. algicida | | Descriptor: | 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bruegger, J.J, Hespen, C.W, Marletta, M.A. | | Deposit date: | 2017-10-22 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | Native Alanine Substitution in the Glycine Hinge Modulates Conformational Flexibility of Heme Nitric Oxide/Oxygen (H-NOX) Sensing Proteins.
ACS Chem. Biol., 13, 2018
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6LBV
 | | Crystal structure of barley exohydrolaseI W434F mutant in complex with methyl 6-thio-beta-gentiobioside | | Descriptor: | ACETATE ION, Beta-D-glucan exohydrolase isoenzyme ExoI, GLYCEROL, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-11-15 | | Release date: | 2020-09-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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5GNR
 | | the structure of mini-MFN1 K88A in complex with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Mitofusin-1 | | Authors: | Yan, L, Yu, C, Ming, Z, Lou, Z, Rao, Z, Hu, J. | | Deposit date: | 2016-07-24 | | Release date: | 2016-11-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | BDLP-like folding of Mitofusin 1
To Be Published
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4O10
 | | Structural and Biochemical Analyses of the Catalysis and Potency Impact of Inhibitor Phosphoribosylation by Human Nicotinamide Phosphoribosyltransferase | | Descriptor: | 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Oh, A, Wang, W. | | Deposit date: | 2013-12-14 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Chembiochem, 15, 2014
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6F4X
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6UKV
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 9 | | Descriptor: | 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
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2AJY
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3NEF
 | | High-resolution pyrabactin-bound PYL1 structure | | Descriptor: | 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide, Abscisic acid receptor PYL1 | | Authors: | Yan, N. | | Deposit date: | 2010-06-08 | | Release date: | 2010-06-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Functional mechanism of the ABA agonist pyrabactin
J.Biol.Chem., 285, 2010
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3NEP
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4NSV
 | | Lysobacter enzymogenes lysc endoproteinase K30R mutant covalently inhibited by TLCK | | Descriptor: | CHLORIDE ION, Lysyl endopeptidase, N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form), ... | | Authors: | Asztalos, P, Muller, A, Holke, W, Sobek, H, Rudolph, M.G. | | Deposit date: | 2013-11-29 | | Release date: | 2014-04-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Atomic resolution structure of a lysine-specific endoproteinase from Lysobacter enzymogenes suggests a hydroxyl group bound to the oxyanion hole.
Acta Crystallogr.,Sect.D, 70, 2014
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6B8X
 | | Multiconformer model of apo WT PTP1B with glycerol at 278 K | | Descriptor: | GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6H5A
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6H5J
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 4 | | Descriptor: | (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Otero, J.M, Maneiro, M, Lence, E, Sanz-Gaitero, M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 6, 2019
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6UIQ
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5FO5
 | | Structure of the DNA-binding domain of Escherichia coli methionine biosynthesis regulator MetR | | Descriptor: | 1,2-ETHANEDIOL, HTH-TYPE TRANSCRIPTIONAL REGULATOR METR, MAGNESIUM ION | | Authors: | Punekar, A.S, Porter, J, Urbanowski, M.L, Stauffer, G.V, Carr, S.B, Phillips, S.E. | | Deposit date: | 2015-11-18 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structural Basis for DNA Recognition by the Transcription Regulator Metr.
Acta Crystallogr.,Sect.F, 72, 2016
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7YUF
 | | apo human SPNS2 | | Descriptor: | NbFab H-chain, NbFab L-chain, Sphingosine-1-phosphate transporter SPNS2, ... | | Authors: | He, Y, Duan, Y. | | Deposit date: | 2022-08-17 | | Release date: | 2023-09-06 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | Structural basis of Sphingosine-1-phosphate transport via human SPNS2.
Cell Res., 34, 2024
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9J4P
 | | Regulatory domain and kinase domain of ALPK1 protein | | Descriptor: | Alpha-protein kinase 1, ZINC ION, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate | | Authors: | Xu, C, Xu, T. | | Deposit date: | 2024-08-09 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Regulatory domain and kinase domain of ALPK1 protein
To Be Published
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6B22
 | | Crystal structure OXA-24 beta-lactamase complexed with WCK 4234 by co-crystallization | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile, Beta-lactamase, CHLORIDE ION | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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5FP4
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6IVD
 | | TGEV nsp1 mutant - 91-95sg | | Descriptor: | nsp1 mutant protein | | Authors: | Shen, Z, Peng, G.Q. | | Deposit date: | 2018-12-03 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.975 Å) | | Cite: | A conserved region of nonstructural protein 1 from alphacoronaviruses inhibits host gene expression and is critical for viral virulence.
J.Biol.Chem., 294, 2019
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6IVM
 | | Crystal structure of a membrane protein P143A | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | | Deposit date: | 2018-12-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations.
Commun Biol, 2, 2019
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6IVX
 | | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | | Descriptor: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | Authors: | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
J. Med. Chem., 62, 2019
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7SMH
 | | Structure of SASG A-domain (residues 163-419) from Staphylococcus aureus | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Surface protein G | | Authors: | Atkin, K.E, Whelan, F, Brentnall, A.S, Dodson, E.J, Turkenburg, J.P, Potts, J.R. | | Deposit date: | 2021-10-25 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Staphylococcal Periscope proteins Aap, SasG, and Pls project noncanonical legume-like lectin adhesin domains from the bacterial surface.
J.Biol.Chem., 299, 2023
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6U0Y
 | | Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia | | Descriptor: | 1,2-ETHANEDIOL, Putative metallo-beta-lactamase l1 (Beta-lactamase type ii) (Ec 3.5.2.6) (Penicillinase), ZINC ION | | Authors: | Kim, Y, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-08-15 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia
To Be Published
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