9M0D
 
 | | Cryo-EM structure of neurotensin receptor 1 in complex with beta-arrestin 1 | | 分子名称: | Beta-arrestin-1, Fab30 heavy chain, Fab30 light chain, ... | | 著者 | Sun, D.M, Li, X, Yuan, Q.N, Tian, C.L. | | 登録日 | 2025-02-24 | | 公開日 | 2025-04-09 | | 最終更新日 | 2025-04-16 | | 実験手法 | ELECTRON MICROSCOPY (3.41 Å) | | 主引用文献 | Molecular mechanism of the arrestin-biased agonism of neurotensin receptor 1 by an intracellular allosteric modulator.
Cell Res., 35, 2025
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5CUC
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-Acetyl-2-phenylethylamine (SGC - Diamond I04-1 fragment screening) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-(2-phenylethyl)acetamide | | 著者 | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2015-07-24 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with N-Acetyl-2-phenylethylamine (SGC - Diamond I04-1 fragment screening)
To be published
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6YBJ
 | | Structure of MBP-Mcl-1 in complex with compound 3e | | 分子名称: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | 著者 | Dokurno, P, Surgenor, A.E, Murray, J.B. | | 登録日 | 2020-03-17 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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8TNI
 | | Cryo-EM structure of HIV-1 Env BG505 DS-SOSIP in complex with broadly neutralizing bi-specific antibody CAP256L-R27 targeting the CD4-binding site and the V2-apex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 BG505 DS-SOSIP gp120, ... | | 著者 | Zhou, T, Morano, N.C, Roark, R.S, Kwong, P.D, Xu, J. | | 登録日 | 2023-08-01 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-12-18 | | 実験手法 | ELECTRON MICROSCOPY (3.61 Å) | | 主引用文献 | Ultrapotent Broadly Neutralizing Human-llama Bispecific Antibodies against HIV-1.
Adv Sci, 11, 2024
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6SVP
 | | Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GlcNAc | | 分子名称: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, ... | | 著者 | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | 登録日 | 2019-09-18 | | 公開日 | 2020-01-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.531 Å) | | 主引用文献 | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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8TNH
 | | Cryo-EM structure of HIV-1 Env BG505 DS-SOSIP in complex with broadly neutralizing llama nanobody G36 targeting the CD4-binding site | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CD4-binding site nanobody G36, ... | | 著者 | Zhou, T, Kwong, P.D, Xu, J. | | 登録日 | 2023-08-01 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-12-18 | | 実験手法 | ELECTRON MICROSCOPY (3.32 Å) | | 主引用文献 | Ultrapotent Broadly Neutralizing Human-llama Bispecific Antibodies against HIV-1.
Adv Sci, 11, 2024
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5CQ8
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 4'-Hydroxyacetophenone (SGC - Diamond I04-1 fragment screening) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, P-HYDROXYACETOPHENONE | | 著者 | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2015-07-21 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.651 Å) | | 主引用文献 | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 4'-Hydroxyacetophenone (SGC - Diamond I04-1 fragment screening)
To be published
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8TNG
 | | Cryo-EM structure of HIV-1 Env BG505 DS-SOSIP in complex with broadly neutralizing llama nanobody R27 targeting the CD4-binding site | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CD4-binding site targeting nanobody R27, ... | | 著者 | Zhou, T, Kwong, P.D, Xu, J. | | 登録日 | 2023-08-01 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-12-18 | | 実験手法 | ELECTRON MICROSCOPY (3.58 Å) | | 主引用文献 | Ultrapotent Broadly Neutralizing Human-llama Bispecific Antibodies against HIV-1.
Adv Sci, 11, 2024
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5CQ7
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N,N-dimethylquinoxaline-6-carboxamide (SGC - Diamond I04-1 fragment screening) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N,N-dimethylquinoxaline-6-carboxamide | | 著者 | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2015-07-21 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with N,N-dimethylquinoxaline-6-carboxamide (SGC - Diamond I04-1 fragment screening)
To be published
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7TT8
 | | Human LRH-1 LBD bound to agonist 6N-10CA and fragment of Tif2 coactivator | | 分子名称: | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name), Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | 著者 | Cato, M.L, Ortlund, E.A. | | 登録日 | 2022-01-31 | | 公開日 | 2022-05-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Differential Modulation of Nuclear Receptor LRH-1 through Targeting Buried and Surface Regions of the Binding Pocket.
J.Med.Chem., 65, 2022
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3LIT
 | | The crystal structure of htlv protease complexed with the inhibitor KNI-10681 | | 分子名称: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide, Protease | | 著者 | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | 登録日 | 2010-01-25 | | 公開日 | 2010-07-14 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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7BK3
 | | Crystal structure of CHK1-10pt-mutant complex with compound 45 | | 分子名称: | 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | 登録日 | 2021-01-15 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7BK1
 | | Crystal structure of CHK1-10pt-mutant complex with compound 32 | | 分子名称: | 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | 登録日 | 2021-01-15 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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9MTW
 | | Crystal structure of ADC-1-ertapenem complex | | 分子名称: | (2S,3R,4R)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, ... | | 著者 | Smith, C.A, Stewart, N.K, Vakulenko, S.B. | | 登録日 | 2025-01-12 | | 公開日 | 2025-04-23 | | 最終更新日 | 2025-06-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Evolution of carbapenemase activity in the class C beta-lactamase ADC-1.
Mbio, 16, 2025
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7BK2
 | | Crystal structure of CHK1-10pt-mutant complex with compound 44 | | 分子名称: | 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | 著者 | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | 登録日 | 2021-01-15 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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7VA9
 | | Rba sphaeroides PufY-KO RC-LH1 dimer type-1 | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN B, ... | | 著者 | Bracun, L, Yamagata, A, Liu, L.N, Shirouzu, M. | | 登録日 | 2021-08-27 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-06-19 | | 実験手法 | ELECTRON MICROSCOPY (3.08 Å) | | 主引用文献 | Structural basis for the assembly and quinone transport mechanisms of the dimeric photosynthetic RC-LH1 supercomplex.
Nat Commun, 13, 2022
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3LTH
 | | E. cloacae MurA dead-end complex with UNAG and fosfomycin | | 分子名称: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | | 著者 | Schonbrunn, E. | | 登録日 | 2010-02-15 | | 公開日 | 2010-05-05 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) .
Biochemistry, 49, 2010
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9GCI
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5HQ1
 | | Comment on S. W. M. Tanley and J. R. Helliwell Structural dynamics of cisplatin binding to histidine in a protein Struct. Dyn. 1, 034701 (2014) regarding the refinement of 4mwk, 4mwm, 4mwn and 4oxe and the method we have adopted. | | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | | 著者 | Helliwell, J.R. | | 登録日 | 2016-01-21 | | 公開日 | 2016-05-18 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Comment on "Structural dynamics of cisplatin binding to histidine in a protein" [Struct. Dyn. 1, 034701 (2014)].
Struct Dyn, 3, 2016
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8TNU
 | | Cryo-EM structure of TRNM-b*01 Fab in complex with HIV-1 Env trimer BG505.DS SOSIP | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BG505 DS-SOSIP Surface protein gp120, ... | | 著者 | Roark, R.S, Morano, N.C, Shapiro, L.S, Kwong, P.D. | | 登録日 | 2023-08-02 | | 公開日 | 2024-08-07 | | 最終更新日 | 2025-01-15 | | 実験手法 | ELECTRON MICROSCOPY (3.36 Å) | | 主引用文献 | Potent and broad HIV-1 neutralization in fusion peptide-primed SHIV-infected macaques.
Cell, 187, 2024
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3LUR
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7TEV
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (3S,4R)-3-amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylate | | 分子名称: | (1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | 著者 | Butrin, A, Zhu, W, Silverman, R, Liu, D. | | 登録日 | 2022-01-05 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Rational Design, Synthesis, and Mechanism of (3 S ,4 R )-3-Amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylic Acid: Employing a Second-Deprotonation Strategy for Selectivity of Human Ornithine Aminotransferase over GABA Aminotransferase.
J.Am.Chem.Soc., 144, 2022
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7TFP
 | | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (1S,3S)-3-amino-4-(difluoromethylene)cyclopentane-1-carboxylic acid. | | 分子名称: | (1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial, ... | | 著者 | Butrin, A, Zhu, W, Silverman, R, Liu, D. | | 登録日 | 2022-01-06 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Rational Design, Synthesis, and Mechanism of (3 S ,4 R )-3-Amino-4-(difluoromethyl)cyclopent-1-ene-1-carboxylic Acid: Employing a Second-Deprotonation Strategy for Selectivity of Human Ornithine Aminotransferase over GABA Aminotransferase.
J.Am.Chem.Soc., 144, 2022
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8TO7
 | | Cryo-EM structure of HERH-b*01 Fab in complex with HIV-1 Env trimer BG505.DS SOSIP | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HERH-b*01 heavy chain, ... | | 著者 | Roark, R.S, Hoyt, F, Hansen, B, Fischer, E, Shapiro, L.S, Kwong, P.D. | | 登録日 | 2023-08-03 | | 公開日 | 2024-08-07 | | 最終更新日 | 2025-05-21 | | 実験手法 | ELECTRON MICROSCOPY (3.39 Å) | | 主引用文献 | Potent and broad HIV-1 neutralization in fusion peptide-primed SHIV-infected macaques.
Cell, 187, 2024
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6RQK
 | | Crystal structure of GH125 1,6-alpha-mannosidase from Clostridium perfringens in complex with mannoimidazole | | 分子名称: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, Alpha-1,6-mannosidase | | 著者 | Males, A, Davies, G.J. | | 登録日 | 2019-05-16 | | 公開日 | 2019-08-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Distortion of mannoimidazole supports a B2,5boat transition state for the family GH125 alpha-1,6-mannosidase from Clostridium perfringens.
Org.Biomol.Chem., 17, 2019
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