6U8A
 
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6TWF
 | | Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 in publication) in the closed state | | 分子名称: | 5'-nucleotidase, CALCIUM ION, ZINC ION, ... | | 著者 | Pippel, J, Strater, N. | | 登録日 | 2020-01-13 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | 2-Substituted alpha , beta-Methylene-ADP Derivatives: Potent Competitive Ecto-5'-nucleotidase (CD73) Inhibitors with Variable Binding Modes.
J.Med.Chem., 63, 2020
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8WTZ
 | | potassium outward rectifier channel SKOR | | 分子名称: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Potassium channel SKOR | | 著者 | Gao, X, Sun, T, Lu, Y, Jia, Y, Xu, X, Zhang, Y, Fu, P, Yang, G. | | 登録日 | 2023-10-19 | | 公開日 | 2024-04-10 | | 最終更新日 | 2024-06-26 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural changes in the conversion of an Arabidopsis outward-rectifying K + channel into an inward-rectifying channel.
Plant Commun., 5, 2024
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6U01
 | | Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84D mutant with pyruvate bound in the active site | | 分子名称: | 1,2-ETHANEDIOL, 4-hydroxy-tetrahydrodipicolinate synthase, ACETATE ION, ... | | 著者 | Saran, S, Majdi Yazdi, M, Lehnert, L, Palmer, D.R.J, Sanders, D.A.R. | | 登録日 | 2019-08-13 | | 公開日 | 2019-12-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Asparagine-84, a regulatory allosteric site residue, helps maintain the quaternary structure of Campylobacter jejuni dihydrodipicolinate synthase.
J.Struct.Biol., 209, 2020
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7S74
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9HD0
 | | Crystal structure of human TRF1 TRFH domain in complex with compound 55 | | 分子名称: | 1,2-ETHANEDIOL, 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone, CALCIUM ION, ... | | 著者 | Casale, G, Le Bihan, Y.-V, van Montfort, R.L.M, Guettler, S. | | 登録日 | 2024-11-11 | | 公開日 | 2025-11-19 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Discovery of first-in-class inhibitors of the TRF1-TIN2 protein-protein interaction by fragment screening
To Be Published
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7S73
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | | 分子名称: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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5XKR
 | | Crystal structure of Msmeg3575 in complex with benzoguanamine | | 分子名称: | 6-phenyl-1,3,5-triazine-2,4-diamine, ACETATE ION, CMP/dCMP deaminase, ... | | 著者 | Gaded, V.M, Anand, R. | | 登録日 | 2017-05-09 | | 公開日 | 2017-08-09 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Selective Deamination of Mutagens by a Mycobacterial Enzyme
J. Am. Chem. Soc., 139, 2017
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7YXM
 | | Benzoylsuccinyl-CoA thiolase with coenzyme A | | 分子名称: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Benzoylsuccinyl-CoA thiolase subunit, ... | | 著者 | Ermler, U, Heider, J, Weidenweber, S. | | 登録日 | 2022-02-16 | | 公開日 | 2022-04-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism.
Febs J., 289, 2022
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8SI8
 | | Cryo-EM structure of TRPM7 N1098Q mutant in GDN detergent in complex with inhibitor VER155008 in closed state | | 分子名称: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, ... | | 著者 | Nadezhdin, K.D, Neuberger, A, Sobolevsky, A.I. | | 登録日 | 2023-04-14 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-11-20 | | 実験手法 | ELECTRON MICROSCOPY (2.99 Å) | | 主引用文献 | Structural mechanisms of TRPM7 activation and inhibition.
Nat Commun, 14, 2023
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8ZXD
 | | the Planar Cell Polarity Core Protein Vangl1 | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, Vang-like protein 1 | | 著者 | Zhang, F, Chen, S. | | 登録日 | 2024-06-14 | | 公開日 | 2024-11-27 | | 最終更新日 | 2025-07-23 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Cryo-EM structure and oligomerization of the human planar cell polarity core protein Vangl1.
Nat Commun, 16, 2025
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9H6P
 | | Crystal structure of NUDT14 complexed with novel compound AMNUDT14-003 in spacegroup P1 | | 分子名称: | 3-(1H-indol-6-yl)-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine, Uridine diphosphate glucose pyrophosphatase NUDT14 | | 著者 | Balikci, E, Koekemoer, L, Dlamini, L.S, Gurav, N, Apostolidou, M, Adcock, C, McGown, A, Marques, A.M.C, Spencer, J, Huber, K.V.M, Structural Genomics Consortium (SGC) | | 登録日 | 2024-10-24 | | 公開日 | 2025-11-05 | | 実験手法 | X-RAY DIFFRACTION (3.162 Å) | | 主引用文献 | Crystal structure of NUDT14 complexed with novel compound AMNUDT14-003 in spacegroup
To Be Published
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6UL0
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4 | | 分子名称: | 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | 著者 | Lesburg, C.A. | | 登録日 | 2019-10-06 | | 公開日 | 2020-08-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
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5L8W
 | | Structure of USP12-UB-PRG/UAF1 | | 分子名称: | GLYCEROL, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 12, ... | | 著者 | Dharadhar, S, Sixma, T. | | 登録日 | 2016-06-08 | | 公開日 | 2016-09-28 | | 最終更新日 | 2025-04-09 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | A conserved two-step binding for the UAF1 regulator to the USP12 deubiquitinating enzyme.
J.Struct.Biol., 196, 2016
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5N6V
 | | Crystal structure of Neisseria polysaccharea amylosucrase mutant derived from Neutral genetic Drift-based engineering | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amylosucrase, ... | | 著者 | Daude, D, Verges, A, Tranier, S. | | 登録日 | 2017-02-16 | | 公開日 | 2018-03-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Neutral Genetic Drift-Based Engineering of a Sucrose-Utilizing Enzyme toward Glycodiversification.
Acs Catalysis, 2019
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8ZM8
 | | Crystal Structure of the first bromodomain of human BRD4 BD1 in complex with the inhibitor Y13221 | | 分子名称: | 2-[2-ethyl-4-(methoxymethyl)-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, BRD4_HUMAN | | 著者 | Li, J, Hu, Q, Xu, H, Zhao, X, Zhang, C, Zhu, R, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2024-05-22 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J.Med.Chem., 67, 2024
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8ZMQ
 | | Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190 | | 分子名称: | 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one, BRD4_HUMAN, DIMETHYL SULFOXIDE, ... | | 著者 | Li, J, Hu, Q, Xu, H, Zhao, X, Zhang, C, Zhu, R, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2024-05-23 | | 公開日 | 2024-12-11 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of the First BRD4 Second Bromodomain (BD2)-Selective Inhibitors.
J.Med.Chem., 67, 2024
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6TZU
 | | Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84A mutant with pyruvate bound in the active site | | 分子名称: | 1,2-ETHANEDIOL, 4-hydroxy-tetrahydrodipicolinate synthase, ACETATE ION, ... | | 著者 | Saran, S, Majdi Yazdi, M, Lehnert, C, Palmer, D.R.J, Sanders, D.A.R. | | 登録日 | 2019-08-13 | | 公開日 | 2019-12-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Asparagine-84, a regulatory allosteric site residue, helps maintain the quaternary structure of Campylobacter jejuni dihydrodipicolinate synthase.
J.Struct.Biol., 209, 2020
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8T84
 | | Racemic mixture of amyloid beta segment 35-MVGGVV-40 forms heterochiral rippled beta-sheet, includes hexafluoroisopropanol | | 分子名称: | 1,1,1,3,3,3-hexafluoropropan-2-ol, Racemic mixture of amyloid beta segment 35-MVGGVV-40 | | 著者 | Sawaya, M.R, Raskatov, J.A, Hazari, A. | | 登録日 | 2023-06-21 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.101 Å) | | 主引用文献 | Racemic Peptides from Amyloid beta and Amylin Form Rippled beta-Sheets Rather Than Pleated beta-Sheets.
J.Am.Chem.Soc., 145, 2023
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7TLE
 | | Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S) | | 分子名称: | (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Ziyang, Z, Guiley, K.Z, Shokat, K.M. | | 登録日 | 2022-01-18 | | 公開日 | 2022-08-03 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.98716748 Å) | | 主引用文献 | Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S).
Nat.Chem.Biol., 18, 2022
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9AX3
 | | Structure of full-length amyloidogenic immunoglobulin light chain H9 in complex with 4-(3-ethyl-3-phenylpyrrolidin-1-yl)-1,6-dimethylpyridin-2(1H)-one | | 分子名称: | 4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one, H9 Immunoglobulin Light Chain, PHOSPHATE ION | | 著者 | Lederberg, O.L, Yan, N.L, Stanfield, R.L, Wilson, I.A, Kelly, J.W. | | 登録日 | 2024-03-05 | | 公開日 | 2024-12-18 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Potent and Selective Pyridone-Based Small Molecule Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains.
J.Med.Chem., 67, 2024
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7U0T
 | | Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-520 | | 分子名称: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 1,2-ETHANEDIOL, CALCIUM ION, ... | | 著者 | Fox III, D, Mayclin, S.J, DeBouver, N.D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | 登録日 | 2022-02-18 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Mbio, 13, 2022
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9HHW
 | | Crystal structure of TTBK1 with a covalent compound GCL95 | | 分子名称: | Tau-tubulin kinase 1, ~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide | | 著者 | Wang, G, Seidler, N, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-11-22 | | 公開日 | 2025-01-08 | | 最終更新日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9B2Z
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5HQA
 | | A Glycoside Hydrolase Family 97 enzyme in complex with Acarbose from Pseudoalteromonas sp. strain K8 | | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-glucosidase, CALCIUM ION, ... | | 著者 | Li, J, He, C, Xiao, Y. | | 登録日 | 2016-01-21 | | 公開日 | 2017-01-11 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.747 Å) | | 主引用文献 | Structures of PspAG97A alpha-glucoside hydrolase reveal a novel mechanism for chloride induced activation.
J. Struct. Biol., 196, 2016
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