6VAN
 
 | | Crystal structure of caltubin from the great pond snail | | Descriptor: | 1,2-ETHANEDIOL, Caltubin, EF-hand, ... | | Authors: | Dong, A, Li, A, Zhang, Q, Barszczyk, A, Chern, Y.H, Arrowsmith, C.H, Edwards, A.M, Zhong, Z.P, Tong, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-12-17 | | Release date: | 2020-12-23 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Cell-penetrating caltubin promotes neurite outgrowth and regrowth through calcium-dependent microtubule regulation
to be published
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8PFQ
 | | RNA structure with 1-methylpseudoridine, P1 space group | | Descriptor: | Chains: A,B, MAGNESIUM ION | | Authors: | Spingler, B, McAuley, K, Nievergelt, P, Thorn, A. | | Deposit date: | 2023-06-16 | | Release date: | 2024-01-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | RNA oligomers at atomic resolution containing 1-methylpseudouridine, an essential building block of mRNA vaccines.
Chemmedchem, 19, 2024
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6SE6
 | | Class2 : CENP-A nucleosome in complex with CENP-C central region | | Descriptor: | Centromere protein C, DNA (145-MER), Histone H2A type 2-A, ... | | Authors: | Ali-Ahmad, A, Bilokapic, S, Schafer, I.B, Halic, M, Sekulic, N. | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-14 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | CENP-C unwraps the human CENP-A nucleosome through the H2A C-terminal tail.
Embo Rep., 20, 2019
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8Q34
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide | | Authors: | MacLean, E.M, Gao, Q, Williams, E, Balcomb, B.H, von Delft, F, Bajusz, D, Keeley, A, Abranyi-Balogh, P, Koekemoer, L, Keseru, G.M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun Chem, 7, 2024
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5MQH
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5MXM
 | | The X-ray structure of human M190I phosphoglycerate kinase 1 mutant | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-PHOSPHOGLYCERIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Ilari, A, Fiorillo, A, Cipollone, A, Petrosino, M. | | Deposit date: | 2017-01-23 | | Release date: | 2018-02-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The phosphoglycerate kinase 1 variants found in carcinoma cells display different catalytic activity and conformational stability compared to the native enzyme.
PLoS ONE, 13, 2018
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7SQQ
 | | 201Phi2-1 Chimallin Cubic (O, 24mer) assembly | | Descriptor: | Chimallin | | Authors: | Laughlin, T.G, Deep, A, Prichard, A.M, Seitz, C, Gu, Y, Enustun, E, Suslov, S, Khanna, K, Birkholz, E.A, Amaro, R.E, Pogliano, J, Corbett, K.D, Villa, E. | | Deposit date: | 2021-11-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Architecture and self-assembly of the jumbo bacteriophage nuclear shell.
Nature, 608, 2022
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7T3H
 | | MicroED structure of Dynobactin | | Descriptor: | TRP-ASN-SER-ASN-VAL-HIS-SER-TYR-ARG-PHE | | Authors: | Yoo, B.-K, Kaiser, J.T, Rees, D.C, Miller, R.D, Iinishi, A, Lewis, K, Bowman, S. | | Deposit date: | 2021-12-07 | | Release date: | 2022-10-19 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.05 Å) | | Cite: | Computational identification of a systemic antibiotic for gram-negative bacteria.
Nat Microbiol, 7, 2022
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8Q0R
 | | X-ray structure of MNEI mutant Mut9 (E23A, C41A, Y65R, S76Y) | | Descriptor: | ACETATE ION, Monellin chain B,Monellin chain A, SULFATE ION | | Authors: | Ferraro, G, Merlino, A, Lucignano, R, Picone, D. | | Deposit date: | 2023-07-29 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural insights and aggregation propensity of a super-stable monellin mutant: A new potential building block for protein-based nanostructured materials.
Int.J.Biol.Macromol., 254, 2024
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5MQQ
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7SQR
 | | 201phi2-1 Chimallin localized tetramer reconstruction | | Descriptor: | Chimallin | | Authors: | Laughlin, T.G, Deep, A, Prichard, A.M, Seitz, C, Gu, Y, Enustun, E, Suslov, S, Khanna, K, Birkholz, E.A, Amaro, R.E, Pogliano, J, Corbett, K.D, Villa, E. | | Deposit date: | 2021-11-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Architecture and self-assembly of the jumbo bacteriophage nuclear shell.
Nature, 608, 2022
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6VDV
 | | Crystal Structure of Dehaloperoxidase B in Complex with cofactor Manganese(III)- Porphyrin and Substrate 4-bromophenol | | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, Dehaloperoxidase B, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, McGuire, A, Malewschik, T. | | Deposit date: | 2019-12-27 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Nonnative Heme Incorporation into Multifunctional Globin Increases Peroxygenase Activity an Order and Magnitude Compared to Native Enzyme
To Be Published
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5M7Y
 | | Crystal structure of GH125 1,6-alpha-mannosidase mutant from Clostridium perfringens in complex with 1,6-alpha-mannotriose | | Descriptor: | 1,6-alpha-mannosidase, MAGNESIUM ION, alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose | | Authors: | Males, A, Alonso-Gil, S, Fernandes, P, Williams, S.J, Rovira, C, Davies, G.J. | | Deposit date: | 2016-10-28 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Computational Design of Experiment Unveils the Conformational Reaction Coordinate of GH125 alpha-Mannosidases.
J. Am. Chem. Soc., 139, 2017
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7SQU
 | | Goslar chimallin C4 tetramer localized reconstruction | | Descriptor: | Chimallin | | Authors: | Laughlin, T.G, Deep, A, Prichard, A.M, Seitz, C, Gu, Y, Enustun, E, Suslov, S, Khanna, K, Birkholz, E.A, Amaro, R.E, Pogliano, J, Corbett, K.D, Villa, E. | | Deposit date: | 2021-11-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Architecture and self-assembly of the jumbo bacteriophage nuclear shell.
Nature, 608, 2022
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6SEE
 | | Class2A : CENP-A nucleosome in complex with CENP-C central region | | Descriptor: | Centromere protein C, DNA (145-MER), Histone H2A type 2-A, ... | | Authors: | Ali-Ahmad, A, Bilokapic, S, Schafer, I.B, Halic, M, Sekulic, N. | | Deposit date: | 2019-07-29 | | Release date: | 2019-08-14 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | CENP-C unwraps the human CENP-A nucleosome through the H2A C-terminal tail.
Embo Rep., 20, 2019
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8Q0S
 | | X-ray structure of the single chain monellin derivative MNEI | | Descriptor: | ACETATE ION, GLYCEROL, Monellin chain B,Monellin chain A, ... | | Authors: | Ferraro, G, Merlino, A, Lucignano, R, Picone, D. | | Deposit date: | 2023-07-29 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Structural insights and aggregation propensity of a super-stable monellin mutant: A new potential building block for protein-based nanostructured materials.
Int.J.Biol.Macromol., 254, 2024
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5MTQ
 | | Crystal structure of M. tuberculosis InhA inhibited by PT511 | | Descriptor: | 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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7SQV
 | | Goslar chimallin C1 localized reconstruction | | Descriptor: | Chimallin | | Authors: | Laughlin, T.G, Deep, A, Prichard, A.M, Seitz, C, Gu, Y, Enustun, E, Suslov, S, Khanna, K, Birkholz, E.A, Amaro, R.E, Pogliano, J, Corbett, K.D, Villa, E. | | Deposit date: | 2021-11-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Architecture and self-assembly of the jumbo bacteriophage nuclear shell.
Nature, 608, 2022
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7QYN
 | | Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-01-28 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7SQS
 | | 201phi2-1 Chimallin C1 localized reconstruction | | Descriptor: | Chimallin | | Authors: | Laughlin, T.G, Deep, A, Prichard, A.M, Seitz, C, Gu, Y, Enustun, E, Suslov, S, Khanna, K, Birkholz, E.A, Amaro, R.E, Pogliano, J, Corbett, K.D, Villa, E. | | Deposit date: | 2021-11-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Architecture and self-assembly of the jumbo bacteriophage nuclear shell.
Nature, 608, 2022
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6MN4
 | | Crystal structure of aminoglycoside acetyltransferase AAC(3)-IVa, H154A mutant, in complex with apramycin | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, APRAMYCIN, ... | | Authors: | Stogios, P.J, Evdokimova, E, Michalska, K, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
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5MWO
 | | Structure of Mycobacterium Tuberculosis Transcriptional Regulatory Repressor Protein (EthR) in complex with fragment 7E8. | | Descriptor: | (5-methyl-1-benzothiophen-2-yl)methanol, 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR | | Authors: | Mendes, V, Chan, D.S.-H, Thomas, S.E, McConnell, B, Matak-Vinkovic, D, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2017-01-18 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Fragment Screening against the EthR-DNA Interaction by Native Mass Spectrometry.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7SQT
 | | Goslar chimallin cubic (O, 24mer) assembly | | Descriptor: | Chimallin | | Authors: | Laughlin, T.G, Deep, A, Prichard, A.M, Seitz, C, Gu, Y, Enustun, E, Suslov, S, Khanna, K, Birkholz, E.A, Amaro, R.E, Pogliano, J, Corbett, K.D, Villa, E. | | Deposit date: | 2021-11-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Architecture and self-assembly of the jumbo bacteriophage nuclear shell.
Nature, 608, 2022
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8U4V
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7QGY
 | | Human carbonic anhydrase II in complex with 3-((5-(ethoxycarbonyl)-4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid | | Descriptor: | 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, ZINC ION | | Authors: | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-12-10 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
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