9AZU
 
 | | Crystal structure of PDC-3 beta-lactamase in complex with taniborbactam | | 分子名称: | (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase | | 著者 | Kumar, V, van den Akker, F. | | 登録日 | 2024-03-11 | | 公開日 | 2025-03-19 | | 最終更新日 | 2025-07-09 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Structure and mechanism of taniborbactam inhibition of the cefepime-hydrolyzing, partial R2-loop deletion Pseudomonas -derived cephalosporinase variant PDC-88.
Antimicrob.Agents Chemother., 69, 2025
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5J90
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8ZTO
 | | Cryo-EM structure of the human XPR1 | | 分子名称: | PHOSPHATE ION, Solute carrier family 53 member 1, [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate | | 著者 | She, J, Chen, L. | | 登録日 | 2024-06-07 | | 公開日 | 2025-04-09 | | 最終更新日 | 2025-07-23 | | 実験手法 | ELECTRON MICROSCOPY (3.55 Å) | | 主引用文献 | Structure and function of human XPR1 in phosphate export.
Nat Commun, 16, 2025
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6OUI
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8G9C
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- difluoromethylenebisphosphonate inositol pentakisphosphate (5-PCF2P-IP5), an analogue of 5-InsP7 | | 分子名称: | CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, FLUORIDE ION, ... | | 著者 | Zong, G, Wang, H, Shears, S. | | 登録日 | 2023-02-21 | | 公開日 | 2024-01-03 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Fluorination Influences the Bioisostery of Myo-Inositol Pyrophosphate Analogs.
Chemistry, 29, 2023
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8ZTY
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6XE3
 | | Salmonella typhimurium Tryptophan Synthase beta-S377A mutant in complex with inhibitor F9 at the enzyme alpha-site, cesium ion at the metal coordination site and carbanion III E(C3) at the enzyme beta-site. | | 分子名称: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]propanoic acid, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ... | | 著者 | Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L. | | 登録日 | 2020-06-11 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Salmonella typhimurium Tryptophan Synthase beta-S377A mutant in complex with inhibitor F9 at the enzyme alpha-site, cesium ion at the metal coordination site and carbanion III E(C3) at the enzyme beta-site.
To be Published
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5NNE
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated TOP2A peptide (K1201ac/K1204ac) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GKA(ALY)GK(ALY)TQMY | | 著者 | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | 登録日 | 2017-04-08 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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7PW0
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6XHD
 | | Structure of Prolinyl-5'-O-adenosine phosphoramidate | | 分子名称: | (2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]pyrrolidine-2-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, POTASSIUM ION, ... | | 著者 | Pallan, P.S, Egli, M. | | 登録日 | 2020-06-18 | | 公開日 | 2021-03-17 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | The Enzyme-Free Release of Nucleotides from Phosphoramidates Depends Strongly on the Amino Acid.
Angew.Chem.Int.Ed.Engl., 59, 2020
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8GDC
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 3 Coupled to G Protein | | 分子名称: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | 著者 | Shenming, H, Mengyao, X, Lei, L, Yang, D, Shiyi, G, Jinpeng, S. | | 登録日 | 2023-03-03 | | 公開日 | 2024-01-10 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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9AYD
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6ZCI
 | | Crystal structure of BRD4-BD1 in complex with NVS-BET-1 | | 分子名称: | (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one, Bromodomain-containing protein 4 | | 著者 | Faller, M. | | 登録日 | 2020-06-11 | | 公開日 | 2020-12-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.976 Å) | | 主引用文献 | BET bromodomain inhibitors regulate keratinocyte plasticity.
Nat.Chem.Biol., 17, 2021
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5NI0
 | | VIM-2_10c. Metallo-beta-Lactamase Inhibitors by Bioisosteric Replacement: Preparation, Activity and Binding | | 分子名称: | Beta-lactamase class B VIM-2, ZINC ION, [(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid | | 著者 | Skagseth, S, Akhter, S, Paulsen, M.H, Samuelsen, O, Muhammad, Z, Leiros, H.-K.S, Bayer, A. | | 登録日 | 2017-03-22 | | 公開日 | 2017-04-26 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.673 Å) | | 主引用文献 | Metallo-beta-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.
Eur J Med Chem, 135, 2017
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6XDF
 | | Crystal structure of IRE1a in complex with G-4100 | | 分子名称: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Steinbacher, S, Wang, W. | | 登録日 | 2020-06-10 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
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6T2O
 | | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 16 | | 著者 | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | | 登録日 | 2019-10-09 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
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5N06
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8G32
 | | Pro-form of a CDCL short from E. anophelis | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | 著者 | Johnstone, B.A, Christie, M.P, Morton, C.J, Parker, M.W. | | 登録日 | 2023-02-06 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Distant relatives of a eukaryotic cell-specific toxin family evolved a complement-like mechanism to kill bacteria.
Nat Commun, 15, 2024
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6P29
 | | N-demethylindolmycin synthase (PluN2) in complex with N-demethylindolmycin | | 分子名称: | (5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one, N-demethylindolmycin synthase (PluN2), TRIETHYLENE GLYCOL | | 著者 | Du, Y.L, Higgins, M.A, Zhao, G, Ryan, K.S. | | 登録日 | 2019-05-21 | | 公開日 | 2019-08-07 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Convergent biosynthetic transformations to a bacterial specialized metabolite.
Nat.Chem.Biol., 15, 2019
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6ZLF
 | | Aerobic crystal structure of F420H2-Oxidase from Methanothermococcus thermolithotrophicus at 1.8A resolution under 125 bars of krypton | | 分子名称: | CHLORIDE ION, Coenzyme F420H2 oxidase (FprA), FLAVIN MONONUCLEOTIDE, ... | | 著者 | Engilberge, S, Wagner, T, Carpentier, P, Girard, E, Shima, S. | | 登録日 | 2020-06-30 | | 公開日 | 2020-11-25 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Krypton-derivatization highlights O 2 -channeling in a four-electron reducing oxidase.
Chem.Commun.(Camb.), 56, 2020
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6P3Z
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6Z4Z
 | | Crystal structure of CLK1 in complex with macrocycle ODS2004070 | | 分子名称: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Dual specificity protein kinase CLK1, GLYCEROL, ... | | 著者 | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-05-26 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Crystal structure of CLK1 in complex with macrocycle ODS2004070
To Be Published
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8GTR
 | | CryoEM structure of human Pannexin isoform 3 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATIDYLETHANOLAMINE, Pannexin-3 | | 著者 | Hussain, N, Penmatsa, A. | | 登録日 | 2022-09-08 | | 公開日 | 2024-02-28 | | 最終更新日 | 2024-10-30 | | 実験手法 | ELECTRON MICROSCOPY (3.91 Å) | | 主引用文献 | Cryo-EM structures of pannexin 1 and 3 reveal differences among pannexin isoforms.
Nat Commun, 15, 2024
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6H8N
 | | Structure of peptidoglycan deacetylase PdaC from Bacillus subtilis - mutant D285S | | 分子名称: | GLYCEROL, PHOSPHATE ION, Peptidoglycan-N-acetylmuramic acid deacetylase PdaC, ... | | 著者 | Sainz-Polo, M.A, Grifoll-Romero, L, Albesa-Jove, D, Planas, A, Guerin, M.E. | | 登録日 | 2018-08-02 | | 公開日 | 2019-11-13 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Structure-function relationships underlying the dualN-acetylmuramic andN-acetylglucosamine specificities of the bacterial peptidoglycan deacetylase PdaC.
J.Biol.Chem., 294, 2019
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8BHS
 | | GABA-A receptor a5 homomer - a5V3 - RO4938581 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(13),3,5,9,11,14,16-heptaene, Gamma-aminobutyric acid receptor subunit alpha-5 | | 著者 | Miller, P.S, Malinauskas, T.M, Hardwick, S.W, Chirgadze, D.Y. | | 登録日 | 2022-10-31 | | 公開日 | 2023-11-01 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (3.24 Å) | | 主引用文献 | The molecular basis of drug selectivity for alpha 5 subunit-containing GABA A receptors.
Nat.Struct.Mol.Biol., 30, 2023
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