8R42
 
 | | Structure of CHI3L1 in complex with inhibititor 2 | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | | 登録日 | 2023-11-10 | | 公開日 | 2024-03-13 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
J.Med.Chem., 67, 2024
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6SCG
 | | Structure of AdhE form 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldehyde-alcohol dehydrogenase, ... | | 著者 | Lovering, A.L, Bragginton, E. | | 登録日 | 2019-07-24 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Acta Crystallogr.,Sect.F, 76, 2020
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3W1P
 | | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | 分子名称: | 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | 著者 | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | 登録日 | 2012-11-19 | | 公開日 | 2013-11-20 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
To be Published
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3VQ6
 | | HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | | 分子名称: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, CADMIUM ION, POL polyprotein, ... | | 著者 | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | 登録日 | 2012-03-20 | | 公開日 | 2013-01-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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6R3K
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | 分子名称: | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, Programmed cell death 1 ligand 1 | | 著者 | Zak, K.M, Grudnik, P, Skalniak, L, Dubin, G, Holak, T.A. | | 登録日 | 2019-03-20 | | 公開日 | 2019-04-03 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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8QGL
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative | | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-[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]-5-[[[1,1-bis(oxidanyl)-1$l^{6}-thia-3-azabicyclo[1.1.0]butan-1-yl]amino]methyl]oxolane-3,4-diol, 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 (1.83 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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5A6T
 | | 1.65 A resolution Sulphite inhibited Sporosarcina pasteurii urease | | 分子名称: | 1,2-ETHANEDIOL, NICKEL (II) ION, SULFATE ION, ... | | 著者 | Mazzei, L, Cianci, M, Benini, S, Bertini, L, Musiani, F, Ciurli, S. | | 登録日 | 2015-07-01 | | 公開日 | 2015-12-02 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Kinetic and Structural Studies Reveal a Unique Binding Mode of Sulfite to the Nickel Center in Urease.
J.Inorg.Biochem., 154, 2015
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3VAA
 | | 1.7 Angstrom Resolution Crystal Structure of Shikimate Kinase from Bacteroides thetaiotaomicron | | 分子名称: | BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Minasov, G, Light, S.H, Halavaty, A, Shuvalova, L, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2011-12-29 | | 公開日 | 2012-01-18 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 1.7 Angstrom Resolution Crystal Structure of Shikimate Kinase from Bacteroides thetaiotaomicron.
TO BE PUBLISHED
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3DJJ
 | | Catalytic cycle of human glutathione reductase near 1 A resolution | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Glutathione reductase, ... | | 著者 | Berkholz, D.S, Faber, H.R, Savvides, S.N, Karplus, P.A. | | 登録日 | 2008-06-23 | | 公開日 | 2008-08-05 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Catalytic cycle of human glutathione reductase near 1 A resolution.
J.Mol.Biol., 382, 2008
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4S2N
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6DNO
 | | Crystal structure of Protein Phosphatase 1 (PP1) bound to the muscle glycogen-targeting subunit (Gm) | | 分子名称: | Microcystin-LR, Protein phosphatase 1 regulatory subunit 3A, Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | | 著者 | Choy, M.S, Kumar, G.S, Peti, W, Page, R. | | 登録日 | 2018-06-07 | | 公開日 | 2019-01-23 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Identification of the substrate recruitment mechanism of the muscle glycogen protein phosphatase 1 holoenzyme.
Sci Adv, 4, 2018
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4EQB
 | | 1.5 Angstrom Crystal Structure of Spermidine/Putrescine ABC Transporter Substrate-Binding Protein PotD from Streptococcus pneumoniae strain Canada MDR_19A in Complex with Calcium and HEPES | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Minasov, G, Wawrzak, Z, Stogios, P.J, Kudritska, M, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2012-04-18 | | 公開日 | 2012-05-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 1.5 Angstrom Crystal Structure of Spermidine/Putrescine ABC Transporter Substrate-Binding Protein from Streptococcus pneumoniae strain Canada MDR_19A in Complex with Calcium and HEPES.
TO BE PUBLISHED
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3TFQ
 | | Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE | | 分子名称: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, GLYCEROL, ... | | 著者 | Sheriff, S. | | 登録日 | 2011-08-16 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)
Bioorg.Med.Chem.Lett., 21, 2011
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7QSD
 | | Bovine complex I in the active state at 3.1 A | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | 著者 | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | 登録日 | 2022-01-13 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-03-08 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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6SNO
 | | Crystal structures of human PGM1 isoform 2 | | 分子名称: | 1-O-phosphono-alpha-D-glucopyranose, Phosphoglucomutase-1, ZINC ION | | 著者 | Backe, P.H, Laerdahl, J.K, Kittelsen, L.S, Dalhus, B, Morkrid, L, Bjoras, M. | | 登録日 | 2019-08-27 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural basis for substrate and product recognition in human phosphoglucomutase-1 (PGM1) isoform 2, a member of the alpha-D-phosphohexomutase superfamily.
Sci Rep, 10, 2020
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5CIN
 | | Crystal Structure of non-neutralizing version of 4E10 (DeltaLoop) with epitope bound | | 分子名称: | CHLORIDE ION, FAB 4E10 HEAVY CHAIN, FAB 4E10 LIGHT CHAIN, ... | | 著者 | Caaveiro, J.M.M, Rujas, E, Nieva, J.L, Tsumoto, K. | | 登録日 | 2015-07-13 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural and Thermodynamic Basis of Epitope Binding by Neutralizing and Nonneutralizing Forms of the Anti-HIV-1 Antibody 4E10
J.Virol., 89, 2015
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5M5Z
 | | Chaetomium thermophilum beta-1-3-glucanase | | 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, Beta-1,3-glucanase, ... | | 著者 | Papageorgiou, A.C, Chen, J, Li, D. | | 登録日 | 2016-10-23 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Crystal structure and biological implications of a glycoside hydrolase family 55 beta-1,3-glucanase from Chaetomium thermophilum.
Biochim. Biophys. Acta, 1865, 2017
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6H12
 | | Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Coquelle, N, Colletier, J.P. | | 登録日 | 2018-07-10 | | 公開日 | 2019-05-15 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6T95
 | | Trypanothione Reductase from Leismania infantum in complex with 4a | | 分子名称: | 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one, DIMETHYL SULFOXIDE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 著者 | Carriles, A.A, Hermoso, J.A. | | 登録日 | 2019-10-25 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.
Eur.J.Med.Chem., 244, 2022
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7X11
 | | Crystal structure of ME1 in complex with NADPH | | 分子名称: | 6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole, MANGANESE (II) ION, NADP-dependent malic enzyme, ... | | 著者 | Amano, Y. | | 登録日 | 2022-02-22 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Discovery and Characterization of a Novel Allosteric Small-Molecule Inhibitor of NADP + -Dependent Malic Enzyme 1.
Biochemistry, 61, 2022
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5EHL
 | | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | | 分子名称: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | | 著者 | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | | 登録日 | 2015-10-28 | | 公開日 | 2016-11-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
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6CZZ
 | | Crystal structure of Arabidopsis thaliana phosphoserine aminotransferase isoform 1 (AtPSAT1) in complex with PLP-phosphoserine geminal diamine intermediate | | 分子名称: | PHOSPHOSERINE, PYRIDOXAL-5'-PHOSPHATE, Phosphoserine aminotransferase 1, ... | | 著者 | Sekula, B, Ruszkowski, M, Dauter, Z. | | 登録日 | 2018-04-09 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural Analysis of Phosphoserine Aminotransferase (Isoform 1) FromArabidopsis thaliana- the Enzyme Involved in the Phosphorylated Pathway of Serine Biosynthesis.
Front Plant Sci, 9, 2018
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6D66
 | | Crystal structure of the human dual specificity 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the designed AR protein mbp3_16 | | 分子名称: | 1,2-ETHANEDIOL, D-ALANINE, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Gumpena, R, Waugh, D.S, Lountos, G.T. | | 登録日 | 2018-04-20 | | 公開日 | 2018-09-19 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.226 Å) | | 主引用文献 | MBP-binding DARPins facilitate the crystallization of an MBP fusion protein.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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6H5W
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4S2J
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