9M1G
 
 | | Crystal structure of E. coli tryptophanyl-tRNA synthetase complexed with chuangxinmycin and ATP in open-closed state | | 分子名称: | (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Ren, Y, Wang, S, Liu, W, Fang, P. | | 登録日 | 2025-02-25 | | 公開日 | 2025-07-23 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Mechanistic insights into the ATP-mediated and species-dependent inhibition of TrpRS by chuangxinmycin.
Rsc Chem Biol, 6, 2025
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7NYA
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7NXN
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6YG6
 | | Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105 | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide | | 著者 | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-03-27 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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8ADM
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6NR0
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6YIL
 | | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand | | 分子名称: | (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide, CREBBP | | 著者 | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | 登録日 | 2020-04-01 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
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6X32
 | | Wt pig RyR1 in complex with apoCaM, EGTA condition (class 1 and 2, closed) | | 分子名称: | Calmodulin-1, Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine Receptor, ... | | 著者 | Woll, K.W, Haji-Ghassemi, O, Van Petegem, F. | | 登録日 | 2020-05-21 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | Pathological conformations of disease mutant Ryanodine Receptors revealed by cryo-EM.
Nat Commun, 12, 2021
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7MD2
 | | The F1 region of ammocidin-bound Saccharomyces cerevisiae ATP synthase | | 分子名称: | (3~{E},5~{Z},7~{E},9~{R},10~{S},11~{E},13~{E},15~{E},17~{R},18~{S},20~{S})-20-[(1~{R})-1-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-3-methoxy-6-(3-methoxypropyl)-5-methyl-2,4-bis(oxidanyl)oxan-2-yl]ethyl]-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase subunit alpha, ... | | 著者 | Guo, H, Rubinstein, J.L. | | 登録日 | 2021-04-03 | | 公開日 | 2021-08-11 | | 最終更新日 | 2025-05-28 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | A Family of Glycosylated Macrolides Selectively Target Energetic Vulnerabilities in Leukemia
Biorxiv, 2021
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8PJI
 | | MLLT1 in complex with compound 10a | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Protein ENL, ... | | 著者 | Raux, B, Diaz-Saez, L, Huber, K.V.M, Fedorov, O, Owen, D.R, Londregan, A.T, Bountra, C, Edwards, A, Arrowsmith, C. | | 登録日 | 2023-06-23 | | 公開日 | 2023-11-22 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3.
Bioorg.Med.Chem.Lett., 98, 2023
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6YQU
 | | CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE | | 分子名称: | 3~{H}-1,3-benzoxazole-2-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Alterio, V, De Simone, G, Esposito, D. | | 登録日 | 2020-04-18 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.478 Å) | | 主引用文献 | 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56, 2020
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6NQT
 | | GalNac-T2 soaked with UDP-sugar | | 分子名称: | MANGANESE (II) ION, Polypeptide N-acetylgalactosaminyltransferase 2, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate | | 著者 | Fernandez, D, Bertozzi, C.R, Schumann, B, Agbay, A. | | 登録日 | 2019-01-21 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Bump-and-Hole Engineering Identifies Specific Substrates of Glycosyltransferases in Living Cells.
Mol.Cell, 78, 2020
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6WN6
 | | Crystal structure of 3-keto-D-glucoside 4-epimerase, YcjR, from E. coli, apo form | | 分子名称: | 1,2-ETHANEDIOL, 3-keto-D-glucoside 4-epimerase, MANGANESE (II) ION | | 著者 | Mabanglo, M.F, Raushel, F.M, Mukherjee, K. | | 登録日 | 2020-04-22 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Structure and Reaction Mechanism of YcjR, an Epimerase That Facilitates the Interconversion of d-Gulosides to d-Glucosides inEscherichia coli.
Biochemistry, 59, 2020
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6YQ1
 | | FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-Methyl-N-(3-{[2-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-methanesulfonamide | | 分子名称: | Focal adhesion kinase 1, SODIUM ION, SULFATE ION, ... | | 著者 | Musil, D, Heinrich, T, Amaral, M. | | 登録日 | 2020-04-16 | | 公開日 | 2021-02-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.784 Å) | | 主引用文献 | Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.
Cell Chem Biol, 28, 2021
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9MXL
 | | Complex of the phosphorylated human cystic fibrosis transmembrane conductance regulator (CFTR) with (R)-BPO-27 and ATP/Mg | | 分子名称: | (6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | 著者 | Young, P.G, Fiedorczuk, K, Chen, J. | | 登録日 | 2025-01-20 | | 公開日 | 2025-08-06 | | 実験手法 | ELECTRON MICROSCOPY (2.1 Å) | | 主引用文献 | Structural basis for CFTR inhibition by (R)-BPO-27
To Be Published
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8AZR
 | | KRAS in complex with precursor 1 | | 分子名称: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Boettcher, J, Herdeis, L. | | 登録日 | 2022-09-06 | | 公開日 | 2023-06-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth.
Nature, 619, 2023
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8G65
 | | Wildtype PTP1b in complex with DES4799 | | 分子名称: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | 登録日 | 2023-02-14 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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6NUN
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6NOB
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6NTC
 | | Crystal Structure of G12V HRas-GppNHp bound in complex with the engineered RBD variant 1 of CRAF Kinase protein | | 分子名称: | GLYCEROL, GTPase HRas, MAGNESIUM ION, ... | | 著者 | Maisonneuve, P, Kurinov, I, Wiechmann, S, Ernst, A, Sicheri, F. | | 登録日 | 2019-01-28 | | 公開日 | 2020-03-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Conformation-specific inhibitors of activated Ras GTPases reveal limited Ras dependency of patient-derived cancer organoids.
J.Biol.Chem., 295, 2020
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7P3D
 | | MHC I A02 Allele presenting YLQPRTFLL | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Beta-2-microglobulin, ... | | 著者 | Rizkallah, P.J, Sewell, A.K, Wall, A, Fuller, A. | | 登録日 | 2021-07-07 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Emergence of immune escape at dominant SARS-CoV-2 killer T cell epitope.
Cell, 185, 2022
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6X1W
 | | Structure of pHis Fab (SC56-2) in complex with pHis mimetic peptide | | 分子名称: | ACLYana-3-pTza peptide, SC56-2 Heavy chain, SC56-2 Light chain | | 著者 | Kalagiri, R, Stanfield, R, Wilson, I.A, Hunter, T. | | 登録日 | 2020-05-19 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Structural basis for differential recognition of phosphohistidine-containing peptides by 1-pHis and 3-pHis monoclonal antibodies.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8B0O
 | | Cryo-EM structure apolipoprotein N-acyltransferase Lnt from E.coli in complex with FP3 | | 分子名称: | Apolipoprotein N-acyltransferase, [(2~{R})-3-[(2~{R})-3-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-6-[(2-aminophenyl)carbonylamino]-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate | | 著者 | Degtjarik, O, Smithers, L, Boland, C, Caffrey, M, Shalev Benami, M. | | 登録日 | 2022-09-07 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-07-24 | | 実験手法 | ELECTRON MICROSCOPY (3.02 Å) | | 主引用文献 | Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase.
Sci Adv, 9, 2023
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8P8S
 | | Recombinant Ym2 crystal structure | | 分子名称: | 1,2-ETHANEDIOL, Chitinase-like protein 4 | | 著者 | Verschueren, K.H.G, Verstraete, K, Heyndrickx, I, Smole, U, Aegerter, A, Savvides, S.N, Lambrecht, B.N. | | 登録日 | 2023-06-02 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Ym1 protein crystals promote type 2 immunity.
Elife, 12, 2024
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8GJL
 | | multi-drug efflux pump RE-CmeB bound with Ciprofloxacin | | 分子名称: | 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID, Efflux pump membrane transporter | | 著者 | Zhang, Z. | | 登録日 | 2023-03-16 | | 公開日 | 2023-05-31 | | 最終更新日 | 2025-05-21 | | 実験手法 | ELECTRON MICROSCOPY (3.44 Å) | | 主引用文献 | Cryo-Electron Microscopy Structures of a Campylobacter Multidrug Efflux Pump Reveal a Novel Mechanism of Drug Recognition and Resistance.
Microbiol Spectr, 11, 2023
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