5LVM
 
 | | Human PDK1 Kinase Domain in Complex with Adenine Bound to the ATP-Binding Site | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, ADENINE, DITHIANE DIOL | | 著者 | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | 登録日 | 2016-09-14 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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8ZWT
 | | Crystal structure of atypical two cysteine thiol peroxidase from Staphylococcus aureus | | 分子名称: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, Thiol peroxidase | | 著者 | Shukla, M, Maji, S, Yadav, V.K, Bhattacharyya, S. | | 登録日 | 2024-06-13 | | 公開日 | 2025-06-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal structure of atypical two cysteine thiol peroxidase from Staphylococcus aureus
To Be Published
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8ZXU
 | | Crystal structure of N terminal deletion mutant of Staphylococcal atypical two-cysteine thiol peroxidase complexed with substrate analog | | 分子名称: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL, HYDROGEN PEROXIDE, ... | | 著者 | Shukla, M, Maji, S, Yadav, V.K, Bhattacharyya, S. | | 登録日 | 2024-06-15 | | 公開日 | 2025-06-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Crystal structure of N terminal deletion mutant of Staphylococcal atypical two-cysteine thiol peroxidase complexed with substrate analog
To Be Published
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8S02
 | | BzdNO-benzoyl-CoA complex | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BzdN, BzdO, ... | | 著者 | Ermler, U, Boll, M, Fuchs, J, Demmer, U. | | 登録日 | 2024-02-13 | | 公開日 | 2025-03-05 | | 最終更新日 | 2025-09-17 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Enzymatic Birch reduction via hydrogen atom transfer at [4Fe-4S]-OH 2 and [8Fe-9S] clusters.
Nat Commun, 16, 2025
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7UZM
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6NTO
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by A-230 | | 分子名称: | (S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Bester, S.M, Guelta, M.A, Height, J.J, Pegan, S.D. | | 登録日 | 2019-01-29 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.052 Å) | | 主引用文献 | Insights into inhibition of human acetylcholinesterase by Novichok, A-series Nerve Agents
To Be Published
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8ZYE
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5J5R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor VCC234718 | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | | 著者 | Pacitto, A, Ascher, D.B, Blundell, T.L. | | 登録日 | 2016-04-03 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis.
ACS Infect Dis, 3, 2017
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5DLI
 | | Corkscrew assembly of SOD1 residues 28-38 | | 分子名称: | GLYCEROL, IODIDE ION, Superoxide dismutase [Cu-Zn] | | 著者 | Sangwan, S, Zhao, A, Sawaya, M.R, Eisenberg, D. | | 登録日 | 2015-09-05 | | 公開日 | 2016-09-14 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Atomic structure of a toxic, oligomeric segment of SOD1 linked to amyotrophic lateral sclerosis (ALS).
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8JR1
 | | Cryo-EM structure of Mycobacterium tuberculosis ATP synthase Fo in complex with TBAJ-587 | | 分子名称: | (1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol, ATP synthase subunit a, ATP synthase subunit c | | 著者 | Zhang, Y, Lai, Y, Liu, F, Rao, Z, Gong, H. | | 登録日 | 2023-06-15 | | 公開日 | 2024-05-01 | | 最終更新日 | 2024-08-21 | | 実験手法 | ELECTRON MICROSCOPY (3.17 Å) | | 主引用文献 | Inhibition of M. tuberculosis and human ATP synthase by BDQ and TBAJ-587.
Nature, 631, 2024
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5NR7
 | | Mtb TMK crystal structure in complex with compound 43 | | 分子名称: | 1-[1-[[4-(3-chloranylphenoxy)quinolin-2-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | | 著者 | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | 登録日 | 2017-04-22 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structure Guided Lead Generation toward Nonchiral M. tuberculosis Thymidylate Kinase Inhibitors.
J. Med. Chem., 61, 2018
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5N39
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | | 分子名称: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-08 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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5N4H
 | | Crystal structure of the D109N mutant of the mouse alpha-Dystroglycan N-terminal region | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dystroglycan | | 著者 | Cassetta, A, Covaceuszach, S, Brancaccio, A, Sciandra, F, Bozzi, M, Bigotti, M.G, Konarev, P.V. | | 登録日 | 2017-02-10 | | 公開日 | 2017-11-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.701 Å) | | 主引用文献 | The effect of the pathological V72I, D109N and T190M missense mutations on the molecular structure of alpha-dystroglycan.
PLoS ONE, 12, 2017
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5N1G
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-06 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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8JH6
 | | Crystal structure of apixaban-bound racemic ABLE | | 分子名称: | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, D-ABLE, L-ABLE | | 著者 | Zhao, K, Li, T. | | 登録日 | 2023-05-22 | | 公開日 | 2024-05-29 | | 最終更新日 | 2025-06-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Rapid clearance of achiral small-molecule drugs using de novo-designed proteins and their cyclic and mirror-image variants
Nat Biomed Eng, 2025
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9BPF
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5KQN
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9BOO
 | | Crystal structure of MERS-CoV Nsp5 in complex with PF-07817883 | | 分子名称: | 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | | 著者 | Chen, P, Arutyunova, E, Lemieux, M.J. | | 登録日 | 2024-05-05 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | A Structural Comparison of Oral SARS-CoV-2 Drug Candidate Ibuzatrelvir Complexed with the Main Protease (M pro ) of SARS-CoV-2 and MERS-CoV.
Jacs Au, 4, 2024
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9G91
 | | Crystal structure of HRP-2 PWWP domain in complex with compound 43 | | 分子名称: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, SULFATE ION, ... | | 著者 | Vantieghem, T, Osipov, E.M, Strelkov, S.V. | | 登録日 | 2024-07-24 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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9G96
 | | Crystal structure of HRP-2 PWWP domain in complex with compound 42 | | 分子名称: | 1,2-ETHANEDIOL, 4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline, Hepatoma-derived growth factor-related protein 2, ... | | 著者 | Vantieghem, T, Osipov, E.M, Strelkov, S.V. | | 登録日 | 2024-07-24 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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9GRS
 | | Crystal structure of HRP-2 PWWP domain in complex with compound 8 | | 分子名称: | 1-bromanyl-4-methylsulfonyl-benzene, DIMETHYL SULFOXIDE, Hepatoma-derived growth factor-related protein 2, ... | | 著者 | Osipov, E.M, Paulovcakova, T, Beelen, S, Vantieghem, T, Strelkov, S.V. | | 登録日 | 2024-09-12 | | 公開日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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5LPQ
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | | 分子名称: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | | 登録日 | 2016-08-14 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer
To be published
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5N3A
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | | 著者 | Siefker, C, Heine, A, Klebe, G. | | 登録日 | 2017-02-08 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.404 Å) | | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A
To Be Published
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8EN3
 | | Structure of GII.17 norovirus in complex with Nanobody 45 | | 分子名称: | 1,2-ETHANEDIOL, Capsid protein VP1, Nanobody 45 | | 著者 | Kher, G, Sabin, C, Pancera, M, Koromyslova, A, Hansman, G. | | 登録日 | 2022-09-28 | | 公開日 | 2023-03-15 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Direct Blockade of the Norovirus Histo-Blood Group Antigen Binding Pocket by Nanobodies.
J.Virol., 97, 2023
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8ED4
 | | Structure of the complex between the arsenite oxidase and its native electron acceptor cytochrome c552 from Pseudorhizobium sp. str. NT-26 | | 分子名称: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, AroA, AroB, ... | | 著者 | Maher, M.J, Poddar, N. | | 登録日 | 2022-09-03 | | 公開日 | 2023-04-12 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | The structure of the complex between the arsenite oxidase from Pseudorhizobium banfieldiae sp. strain NT-26 and its native electron acceptor cytochrome c 552.
Acta Crystallogr D Struct Biol, 79, 2023
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