6ONF
 
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-188-A02. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, clade A/E 93TH057 HIV-1 gp120 core, ... | | 著者 | Tolbert, W.D, Sherburn, R, Pazgier, M. | | 登録日 | 2019-04-22 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.842 Å) | | 主引用文献 | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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8QGN
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | 分子名称: | 1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea, CITRIC ACID, NAD kinase 1 | | 著者 | Gelin, M, Labesse, G, Lionne, C. | | 登録日 | 2023-09-05 | | 公開日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative
To be published
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9NPN
 | | Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E465A Mutant) from the GH2 family in the space group P1 at 3.1 A | | 分子名称: | 1,2-ETHANEDIOL, Glycoside hydrolase family 2, PHOSPHATE ION | | 著者 | Martins, M.P, Spadeto, J.P.M, Miyamoto, R.Y, Morais, M.A.B, Murakami, M.T. | | 登録日 | 2025-03-11 | | 公開日 | 2025-11-12 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E465A Mutant) from the GH2 family in the space group P1 at 3.1 A
To Be Published
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8E8V
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7LOO
 | | S-adenosyl methionine transferase cocrystallized with ATP | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHATE ION, ... | | 著者 | Jackson, C.J, Tan, L.L, Laurino, P. | | 登録日 | 2021-02-10 | | 公開日 | 2021-09-15 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases.
Jacs Au, 1, 2021
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8SSX
 | | Crystal structure of Bacillus anthracis dihydrofolate reductase at 1.65-A resolution | | 分子名称: | 1,2-ETHANEDIOL, Dihydrofolate reductase, SULFATE ION | | 著者 | Shaw, G.X, Li, Y, Wu, Y, Yan, H, Ji, X. | | 登録日 | 2023-05-09 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Crystal structure of Bacillus anthracis dihydrofolate reductase at 1.65-A resolution
To be published
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9RCQ
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6YP1
 | | HiCel7B unliganded | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, Endoglucanase 1, ... | | 著者 | McGregor, N.G.S, Davies, G.J. | | 登録日 | 2020-04-15 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases.
Rsc Chem Biol, 1, 2020
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8DKG
 | | Structure of PYCR1 Thr171Met variant complexed with NADH | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | 著者 | Meeks, K.R, Tanner, J.J. | | 登録日 | 2022-07-05 | | 公開日 | 2023-02-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Functional Impact of a Cancer-Related Variant in Human Delta 1 -Pyrroline-5-Carboxylate Reductase 1.
Acs Omega, 8, 2023
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9EOV
 | | Crystal structure of domains I and II from the outer membrane cytochrome MtrC | | 分子名称: | 1,2-ETHANEDIOL, Extracellular iron oxide respiratory system surface decaheme cytochrome c component MtrC, HEME C, ... | | 著者 | Nash, B.W, Morales Florez, A, Lockwood, C.W.J, Edwards, M.J, Butt, J.N, Clarke, T.A. | | 登録日 | 2024-03-15 | | 公開日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Extracellular catalysis of environmental substrates by Shewanella oneidensis MR-1 occurs via active sites on the C-terminal domains of MtrC.
Protein Sci., 34, 2025
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6Y9B
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5DU8
 | | Crystal structure of M. tuberculosis EchA6 bound to GSK572A | | 分子名称: | (5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, Probable enoyl-CoA hydratase echA6 | | 著者 | Cox, J.A.G, Besra, G.S, Futterer, K. | | 登録日 | 2015-09-18 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Nat Microbiol, 1, 2016
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6YEI
 | | Arabidopsis thaliana glutamate dehydrogenase isoform 1 in complex with NAD | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ... | | 著者 | Ruszkowski, M, Grzechowiak, M, Jaskolski, M. | | 登録日 | 2020-03-24 | | 公開日 | 2020-05-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
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6YSK
 | | 1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum | | 分子名称: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | | 登録日 | 2020-04-22 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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9QQT
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8WLA
 | | Cryo-EM structure of the beta-1,3-glucan synthase FKS1-Rho1 complex | | 分子名称: | 1,3-beta-glucan synthase component FKS1, GTP-binding protein RHO1 | | 著者 | Li, J.L, Zhu, A.Q, Liu, J.X, Dai, X.L, Yan, C.Y, Deng, D, Wang, X. | | 登録日 | 2023-09-29 | | 公開日 | 2025-02-19 | | 最終更新日 | 2025-06-25 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Cryo-EM structure of the beta-1,3-glucan synthase FKS1-Rho1 complex.
Nat Commun, 16, 2025
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8WL6
 | | Structure of 1,3-beta-glucan synthase component FKS1 | | 分子名称: | 1,3-beta-glucan synthase component FKS1 | | 著者 | Li, J.L, Zhu, A.Q, Liu, J.X, Dai, X.L, Wang, X, Yan, C.Y, Deng, D. | | 登録日 | 2023-09-29 | | 公開日 | 2025-02-19 | | 最終更新日 | 2025-03-12 | | 実験手法 | ELECTRON MICROSCOPY (3.16 Å) | | 主引用文献 | Cryo-EM structure of the beta-1,3-glucan synthase FKS1-Rho1 complex.
Nat Commun, 16, 2025
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6YTE
 | | CLK1 bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6YTW
 | | CLK3 bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6YTY
 | | CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Dual specificity protein kinase CLK3 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6XZ9
 | | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | | 分子名称: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | | 著者 | Kuglstatter, A, Joseph, C, Benz, J. | | 登録日 | 2020-02-03 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
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9UOA
 | | Crystal structure of HIV-1 Reverse Transcriptase RNase H domain complexed with a galloyl inhibitor | | 分子名称: | MANGANESE (II) ION, Reverse transcriptase/RNaseH, ZINC ION, ... | | 著者 | Wei, S, Fujimoto, K, Tang, K, Zhan, P, Menendez-Arias, L, Hoshino, T. | | 登録日 | 2025-04-25 | | 公開日 | 2025-05-14 | | 最終更新日 | 2025-09-17 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Structural Analysis of HIV-1 RNase H Bound to a Galloyl Active Site Inhibitor and Computational Compound Modification.
Biochemistry, 64, 2025
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9RCO
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6YTD
 | | CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | | 分子名称: | (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK1 | | 著者 | Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-24 | | 公開日 | 2020-07-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
J.Med.Chem., 63, 2020
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6XZ8
 | | Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | | 分子名称: | Cytochrome P450 11B2, mitochondrial, HEME C, ... | | 著者 | Kuglstatter, A, Joseph, C, Benz, J. | | 登録日 | 2020-02-03 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
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