8I1F
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![BU of 8i1f by Molmil](/molmil-images/mine/8i1f) | Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 8.6 | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, SODIUM ION, [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | 著者 | Nakamura, T, Yamagata, Y. | 登録日 | 2023-01-13 | 公開日 | 2023-03-22 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Protonation states of Asp residues in the human Nudix hydrolase MTH1 contribute to its broad substrate recognition. Febs Lett., 597, 2023
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8I1G
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7Q1K
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![BU of 7q1k by Molmil](/molmil-images/mine/7q1k) | Crystal structure of the native AA9A LPMO from Thermoascus aurantiacus | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, GLYCEROL, ... | 著者 | Yu, W, Mohsin, I, Li, D.C, Papageorgiou, A.C. | 登録日 | 2021-10-20 | 公開日 | 2022-08-31 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Purification and Structural Characterization of the Auxiliary Activity 9 Native Lytic Polysaccharide Monooxygenase from Thermoascus aurantiacus and Identification of Its C1- and C4-Oxidized Reaction Products Catalysts, 12, 2022
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7PHZ
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![BU of 7phz by Molmil](/molmil-images/mine/7phz) | Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Costanzi, E, Demitri, N, Storici, P. | 登録日 | 2021-08-19 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. J.Chem.Inf.Model., 64, 2024
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3EQI
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1SUZ
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7POB
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![BU of 7pob by Molmil](/molmil-images/mine/7pob) | An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles | 分子名称: | 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION | 著者 | Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J. | 登録日 | 2021-09-08 | 公開日 | 2022-09-21 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase. Acs Sustain Chem Eng, 11, 2023
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2RHW
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![BU of 2rhw by Molmil](/molmil-images/mine/2rhw) | Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3,10-Di-Fluoro HOPDA | 分子名称: | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase, 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid, MALONATE ION, ... | 著者 | Bhowmik, S, Bolin, J.T. | 登録日 | 2007-10-09 | 公開日 | 2007-11-13 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | The Molecular Basis for Inhibition of BphD, a C-C Bond Hydrolase Involved in Polychlorinated Biphenyls Degradation: LARGE 3-SUBSTITUENTS PREVENT TAUTOMERIZATION. J.Biol.Chem., 282, 2007
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3EFP
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8IQ8
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![BU of 8iq8 by Molmil](/molmil-images/mine/8iq8) | Crystal structure of 3,4-dihydroxyphenylacetate 2,3-dioxygenase (DHPAO) from Acinetobacter baumannii | 分子名称: | 3,4-dihydroxyphenylacetate 2,3-dioxygenase, SODIUM ION | 著者 | Chitnumsub, P, Maenpuen, S. | 登録日 | 2023-03-16 | 公開日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure and biochemical characterization of an extradiol 3,4-dihydroxyphenylacetate 2,3-dioxygenase from Acinetobacter baumannii. Arch.Biochem.Biophys., 747, 2023
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7PVS
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8IHX
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![BU of 8ihx by Molmil](/molmil-images/mine/8ihx) | X-ray crystal structure of N372D mutant of endo-1,4-beta glucanase from Eisenia fetida | 分子名称: | CALCIUM ION, Endoglucanase, GLYCEROL, ... | 著者 | Kuroki, C, Hirano, Y, Nakazawa, M, Sakamoto, T, Tamada, T, Ueda, M. | 登録日 | 2023-02-24 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A single mutation Asp43Arg was increased 2.5-fold the catalytic activity and maintained the stability of cold-adapted endo-1,4-beta glucanase (Ef-EG2) from Eisenia fetida. Curr Res Biotechnol, 5, 2023
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8IHY
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![BU of 8ihy by Molmil](/molmil-images/mine/8ihy) | X-ray crystal structure of Q387E mutant of endo-1,4-beta glucanase from Eisenia fetida | 分子名称: | CALCIUM ION, Endoglucanase, GLYCEROL, ... | 著者 | Kuroki, C, Hirano, Y, Nakazawa, M, Sakamoto, T, Tamada, T, Ueda, M. | 登録日 | 2023-02-24 | 公開日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | A single mutation Asp43Arg was increased 2.5-fold the catalytic activity and maintained the stability of cold-adapted endo-1,4-beta glucanase (Ef-EG2) from Eisenia fetida. Curr Res Biotechnol, 5, 2023
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8HV1
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![BU of 8hv1 by Molmil](/molmil-images/mine/8hv1) | Crystal structure of EGFR_DMX in complex with covalently bound fragment 1 | 分子名称: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione, Epidermal growth factor receptor, ... | 著者 | Dokurno, P. | 登録日 | 2022-12-26 | 公開日 | 2023-12-13 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase. Rsc Med Chem, 14, 2023
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2RKE
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![BU of 2rke by Molmil](/molmil-images/mine/2rke) | The Structure of rat cytosolic PEPCK in complex with sulfoacetate. | 分子名称: | MANGANESE (II) ION, Phosphoenolpyruvate carboxykinase, cytosolic [GTP], ... | 著者 | Sullivan, S.M, Stiffin, R.M, Carlson, G.M, Holyoak, T. | 登録日 | 2007-10-16 | 公開日 | 2008-01-29 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Differential Inhibition of Cytosolic PEPCK by Substrate Analogues. Kinetic and Structural Characterization of Inhibitor Recognition. Biochemistry, 47, 2008
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7Q1R
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![BU of 7q1r by Molmil](/molmil-images/mine/7q1r) | A de novo designed homo-dimeric antiparallel coiled coil apCC-Di | 分子名称: | ETHANOL, SODIUM ION, apCC-Di | 著者 | Shanmugaratnam, S, Rhys, G.G, Dawson, W.M, Woolfson, D.N, Hocker, B. | 登録日 | 2021-10-20 | 公開日 | 2022-07-20 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | 主引用文献 | De novo designed peptides for cellular delivery and subcellular localisation. Nat.Chem.Biol., 18, 2022
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2RHT
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![BU of 2rht by Molmil](/molmil-images/mine/2rht) | Crystal Structure of the S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, in complex with 3-Cl HOPDA | 分子名称: | (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid, 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase, MALONATE ION, ... | 著者 | Bhowmik, S, Bolin, J.T. | 登録日 | 2007-10-09 | 公開日 | 2007-11-13 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | The Molecular Basis for Inhibition of BphD, a C-C Bond Hydrolase Involved in Polychlorinated Biphenyls Degradation: LARGE 3-SUBSTITUENTS PREVENT TAUTOMERIZATION. J.Biol.Chem., 282, 2007
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8HU4
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![BU of 8hu4 by Molmil](/molmil-images/mine/8hu4) | Limosilactobacillus reuteri N1 GtfB | 分子名称: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | 著者 | Dong, J.J, Bai, Y.X. | 登録日 | 2022-12-22 | 公開日 | 2023-12-27 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Insights into the Structure-Function Relationship of GH70 GtfB alpha-Glucanotransferases from the Crystal Structure and Molecular Dynamic Simulation of a Newly Characterized Limosilactobacillus reuteri N1 GtfB Enzyme. J.Agric.Food Chem., 72, 2024
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8HUF
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![BU of 8huf by Molmil](/molmil-images/mine/8huf) | B28 in complex with CRM1-Ran-RanBP1 | 分子名称: | 3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid, BROMIDE ION, CHLORIDE ION, ... | 著者 | Sun, Q, Lei, Y. | 登録日 | 2022-12-23 | 公開日 | 2023-12-27 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Discovery of a Hidden Pocket beneath the NES Groove by Novel Noncovalent CRM1 Inhibitors. J.Med.Chem., 66, 2023
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8HWK
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![BU of 8hwk by Molmil](/molmil-images/mine/8hwk) | Limosilactobacillus reuteri N1 GtfB-maltohexaose | 分子名称: | CITRIC ACID, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | 著者 | Dong, J.J, Bai, Y.X. | 登録日 | 2022-12-30 | 公開日 | 2024-01-03 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Insights into the Structure-Function Relationship of GH70 GtfB alpha-Glucanotransferases from the Crystal Structure and Molecular Dynamic Simulation of a Newly Characterized Limosilactobacillus reuteri N1 GtfB Enzyme. J.Agric.Food Chem., 72, 2024
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8HW3
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![BU of 8hw3 by Molmil](/molmil-images/mine/8hw3) | Limosilactobacillus reuteri N1 GtfB-acarbose | 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)-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | 著者 | Dong, J.J, Bai, Y.X. | 登録日 | 2022-12-28 | 公開日 | 2024-01-03 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Insights into the Structure-Function Relationship of GH70 GtfB alpha-Glucanotransferases from the Crystal Structure and Molecular Dynamic Simulation of a Newly Characterized Limosilactobacillus reuteri N1 GtfB Enzyme. J.Agric.Food Chem., 72, 2024
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7Q1N
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![BU of 7q1n by Molmil](/molmil-images/mine/7q1n) | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | 著者 | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | 登録日 | 2021-10-20 | 公開日 | 2022-11-16 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
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1TBZ
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![BU of 1tbz by Molmil](/molmil-images/mine/1tbz) | HUMAN THROMBIN WITH ACTIVE SITE N-METHYL-D PHENYLALANYL-N-[5-(AMINOIMINOMETHYL)AMINO]-1-{{BENZOTHIAZOLYL)CARBONYL] BUTYL]-L-PROLINAMIDE TRIFLUROACETATE AND EXOSITE-HIRUGEN | 分子名称: | ALPHA-THROMBIN, D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide, HIRUGEN, ... | 著者 | Matthews, J.H, Krishnan, R, Costanzo, M.J, Maryanoff, B.E, Tulinsky, A. | 登録日 | 1998-02-05 | 公開日 | 1998-05-27 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site. Biophys.J., 71, 1996
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7Q1P
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![BU of 7q1p by Molmil](/molmil-images/mine/7q1p) | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | 著者 | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | 登録日 | 2021-10-20 | 公開日 | 2022-11-16 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies. Eur.J.Med.Chem., 249, 2023
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7PCO
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![BU of 7pco by Molmil](/molmil-images/mine/7pco) | BurG E232Q mutant (holo) in complex with 2R,3R-2,3-dihydroxy-6-methyl-heptanoate (12): Biosynthesis of cyclopropanol rings in bacterial toxins | 分子名称: | (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid, GLYCEROL, Ketol-acid reductoisomerase, ... | 著者 | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | 登録日 | 2021-08-03 | 公開日 | 2022-08-10 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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