9CV0
 
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7B87
 | | Notum-Fragment074 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | 著者 | Zhao, Y, Jonees, E.Y. | | 登録日 | 2020-12-12 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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8WDN
 | | Crystal structure of PDE4D complexed with 7b-1 | | 分子名称: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol, MAGNESIUM ION, ... | | 著者 | Liu, J.Y, Li, M.J, Xu, Y.C. | | 登録日 | 2023-09-15 | | 公開日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Identification of Dihydrobenzofuran Neolignans as Novel PDE4 Inhibitors and Evaluation of Antiatopic Dermatitis Efficacy in DNCB-Induced Mice Model.
J.Med.Chem., 67, 2024
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8R2F
 | | human carbonic anhydrase II in complex with 4-(((dimethoxyphosphoryl)(4-((dimethoxyphosphoryl)((4-sulfamoylphenyl)amino)methyl)phenyl)methyl)amino)phenyl sulfuramidite | | 分子名称: | 1,2-ETHANEDIOL, 4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Angeli, A, Ferraroni, M. | | 登録日 | 2023-11-04 | | 公開日 | 2024-11-13 | | 最終更新日 | 2025-05-28 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Sulfonamide-incorporated bis( alpha-aminophosphonates) as promising carbonic anhydrase inhibitors: Design, synthesis, biological evaluation, and X-ray crystallographic studies.
Arch Pharm, 357, 2024
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6X4P
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) | | 分子名称: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-22 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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7P2C
 | | F(M197)H mutant structure of Photosynthetic Reaction Center From Rhodobacter Sphaeroides strain RV by fixed-target serial synchrotron crystallography (room temperature, 26keV) | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 1,2-ETHANEDIOL, ... | | 著者 | Gabdulkhakov, A.G, Selikhanov, G.K, Guenther, S, Meents, A, Fufina, T.Y, Vasilieva, L.G. | | 登録日 | 2021-07-05 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex.
Iucrj, 9, 2022
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8U27
 | | Bcl-2-xL complexed with compound 35 | | 分子名称: | Apoptosis regulator Bcl-2, Bcl-2-like protein 1 chimera, propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate | | 著者 | Rizo, J, Pan, Y.-Z. | | 登録日 | 2023-09-05 | | 公開日 | 2023-09-13 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural insights for selective disruption of Beclin 1 binding to Bcl-2.
Commun Biol, 6, 2023
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6AY0
 | | Crystal structure of H108A peptidylglycine alpha-hydroxylating monooxygenase (PHM) soaked with peptide | | 分子名称: | COPPER (II) ION, Peptidyl-glycine alpha-amidating monooxygenase | | 著者 | Maheshwari, S, Rudzka, K, Gabelli, S.B, Amzel, L.M. | | 登録日 | 2017-09-07 | | 公開日 | 2018-07-18 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Effects of copper occupancy on the conformational landscape of peptidylglycine alpha-hydroxylating monooxygenase.
Commun Biol, 1, 2018
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8EQG
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8RBE
 | | Crystal structure of Mycobacterium tuberculosis MmaA1 in apo form | | 分子名称: | GLYCEROL, Mycolic acid methyltransferase MmaA1 | | 著者 | Kobakhidze, G, Wachelder, L, Chaudhary, B, Mazumdar, P.A, Madhurantakam, C, Dong, G. | | 登録日 | 2023-12-04 | | 公開日 | 2024-12-11 | | 最終更新日 | 2025-06-04 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of the mycolic acid methyl transferase 1 (MmaA1) from Mycobacterium tuberculosis in the apo-form and in complex with different cofactors reveal unique features for substrate binding.
J.Biomol.Struct.Dyn., 2025
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6OGL
 | | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-003 | | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2019-04-02 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity.
Sci Rep, 10, 2020
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8EO4
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8EQK
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8WAI
 | | Structure of RvY_06210 at 1.45 angstrom resolution | | 分子名称: | 1,2-ETHANEDIOL, RvY_06210, ZINC ION | | 著者 | Kato, S, Fukuda, Y, Inoue, T. | | 登録日 | 2023-09-07 | | 公開日 | 2024-09-11 | | 最終更新日 | 2024-12-18 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Metabolite phosphatase from anhydrobiotic tardigrades.
Febs J., 291, 2024
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8EQL
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6QVD
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7MOL
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6QOT
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 23 (3-Amino-5-(4-methoxyphenyl)pyrazole) | | 分子名称: | 1,2-ETHANEDIOL, 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine, tRNA (guanine-N(1)-)-methyltransferase | | 著者 | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | 登録日 | 2019-02-12 | | 公開日 | 2020-02-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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7RR3
 | | Structure of Deep-Sea Phage NrS-1 Primase-Polymerase N300 in complex with calcium and ddCTP | | 分子名称: | 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE, CALCIUM ION, Primase | | 著者 | Wang, L, Yu, C, Sliz, P. | | 登録日 | 2021-08-09 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Molecular Dissection of the Primase and Polymerase Activities of Deep-Sea Phage NrS-1 Primase-Polymerase.
Front Microbiol, 12, 2021
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8OV4
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with Toyocamycin | | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Kremling, V, Sprenger, J, Oberthuer, D. | | 登録日 | 2023-04-25 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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8OTO
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with AMP | | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Kremling, V, Sprenger, J, Oberthuer, D. | | 登録日 | 2023-04-21 | | 公開日 | 2023-05-03 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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8OV1
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with ADP | | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Kremling, V, Sprenger, J, Oberthuer, D. | | 登録日 | 2023-04-25 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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6WRN
 | | Crystal structure of Mj 3-nitro-tyrosine tRNA synthetase (5B) C70A variant bound to 3-nitro-tyrosine | | 分子名称: | META-NITRO-TYROSINE, SODIUM ION, Tyrosine--tRNA ligase | | 著者 | Beyer, J.N, Hosseinzadeh, P, Karplus, P.A, Mehl, R.A, Cooley, R.B. | | 登録日 | 2020-04-29 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Overcoming Near-Cognate Suppression in a Release Factor 1-Deficient Host with an Improved Nitro-Tyrosine tRNA Synthetase.
J.Mol.Biol., 432, 2020
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8OT0
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with MTA and glycine | | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Kremling, V, Sprenger, J, Oberthuer, D, Falke, S. | | 登録日 | 2023-04-20 | | 公開日 | 2023-05-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug discovery
Elife, 2024
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6X4Q
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33) | | 分子名称: | (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-22 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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