5OHI
 
 | | Crystal structure of autotaxin in complex with BI-2545 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15-PENTAOXAHEPTADECANE, CALCIUM ION, ... | | 著者 | Hoerer, S. | | 登録日 | 2017-07-17 | | 公開日 | 2018-01-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo.
ACS Med Chem Lett, 8, 2017
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5OLB
 | | crystal structure of autotaxin in complex with PF-8380 | | 分子名称: | (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Hoerer, S, Lammens, A. | | 登録日 | 2017-07-27 | | 公開日 | 2018-01-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo.
ACS Med Chem Lett, 8, 2017
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5LY7
 | | Crystal structure of NagZ H174A mutant from Pseudomonas aeruginosa in complex with the inhibitor 2-acetamido-1,2-dideoxynojirimycin | | 分子名称: | 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN, Beta-hexosaminidase, DI(HYDROXYETHYL)ETHER | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-09-25 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5G1M
 | | Crystal structure of NagZ from Pseudomonas aeruginosa | | 分子名称: | ACETATE ION, BETA-HEXOSAMINIDASE, CHLORIDE ION, ... | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-03-28 | | 公開日 | 2017-04-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5G2M
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with N-acetylglucosamine | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-HEXOSAMINIDASE | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-04-09 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5G3R
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with N-acetylglucosamine and L-Ala-1,6-anhydroMurNAc | | 分子名称: | 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase, ... | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-04-30 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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8B8V
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5G5K
 | | Crystal structure of NagZ from Pseudomonas aeruginosa in complex with the inhibitor 2-acetamido-1,2-dideoxynojirimycin | | 分子名称: | 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN, BETA-HEXOSAMINIDASE | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-05-25 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5G6T
 | | Crystal structure of Zn-containing NagZ H174A mutant from Pseudomonas aeruginosa | | 分子名称: | BETA-HEXOSAMINIDASE, DI(HYDROXYETHYL)ETHER, ZINC ION | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-07-15 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5G5U
 | | Crystal structure of NagZ H174A mutant from Pseudomonas aeruginosa | | 分子名称: | BETA-HEXOSAMINIDASE | | 著者 | Acebron, I, Artola-Recolons, C, Mahasenan, K, Mobashery, S, Hermoso, J.A. | | 登録日 | 2016-06-05 | | 公開日 | 2017-05-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Catalytic Cycle of the N-Acetylglucosaminidase NagZ from Pseudomonas aeruginosa.
J. Am. Chem. Soc., 139, 2017
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5I6O
 | | Crystal Structure of Copper Nitrite Reductase at 100K after 20.70 MGy | | 分子名称: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE, ... | | 著者 | Horrell, S, Hough, M.A, Strange, R.W. | | 登録日 | 2016-02-16 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal.
Iucrj, 3, 2016
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5I6M
 | | Crystal Structure of Copper Nitrite Reductase at 100K after 7.59 MGy | | 分子名称: | ACETATE ION, COPPER (II) ION, Copper-containing nitrite reductase, ... | | 著者 | Horrell, S, Hough, M.A, Strange, R.W. | | 登録日 | 2016-02-16 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | | 主引用文献 | Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal.
Iucrj, 3, 2016
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5I6P
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9EO0
 | | Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 | | 分子名称: | Programmed cell death 1 ligand 1, SULFATE ION, ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide | | 著者 | Plewka, J, Hec, A, Sitar, T, Holak, T. | | 登録日 | 2024-03-14 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Nonsymmetrically Substituted 1,1'-Biphenyl-Based Small Molecule Inhibitors of the PD-1/PD-L1 Interaction.
Acs Med.Chem.Lett., 15, 2024
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9FFD
 | | STRUCTURE OF ALDO-KETO REDUCTASE 1C3 (AKR1C3) IN COMPLEX WITH AN INHIBITOR MEDS765 | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldo-keto reductase family 1 member C3, ... | | 著者 | Frydenvang, K, Hussain, S, Mirza, O.A. | | 登録日 | 2024-05-23 | | 公開日 | 2024-08-21 | | 最終更新日 | 2024-08-28 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | AI Based Discovery of a New AKR1C3 Inhibitor for Anticancer Applications.
Acs Med.Chem.Lett., 15, 2024
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4NUH
 | | Crystal structure of mLeIBP, a capping head region swapped mutant of ice-binding protein | | 分子名称: | DI(HYDROXYETHYL)ETHER, ice-binding protein | | 著者 | Do, H, Kim, S.J, Lee, S.G, Park, H, Kim, H.J, Lee, J.H. | | 登録日 | 2013-12-03 | | 公開日 | 2014-04-16 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Structure-based characterization and antifreeze properties of a hyperactive ice-binding protein from the Antarctic bacterium Flavobacterium frigoris PS1
Acta Crystallogr.,Sect.D, 70, 2014
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6YT3
 | | Structure of the MoStoNano fusion protein | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Molybdenum storage protein subunit alpha, ... | | 著者 | Benoit, R.M, Bierig, T, Collu, C, Engilberge, S, Olieric, V. | | 登録日 | 2020-04-23 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Chimeric single alpha-helical domains as rigid fusion protein connections for protein nanotechnology and structural biology.
Structure, 30, 2022
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5OWK
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6S7T
 | | Cryo-EM structure of human oligosaccharyltransferase complex OST-B | | 分子名称: | (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate, (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol, (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium, ... | | 著者 | Ramirez, A.S, Kowal, J, Locher, K.P. | | 登録日 | 2019-07-05 | | 公開日 | 2019-12-18 | | 最終更新日 | 2020-07-29 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Cryo-electron microscopy structures of human oligosaccharyltransferase complexes OST-A and OST-B.
Science, 366, 2019
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4D7W
 | | Crystal structure of sortase C1 (SrtC1) from Streptococcus agalactiae | | 分子名称: | 1,2-ETHANEDIOL, SORTASE FAMILY PROTEIN | | 著者 | Malito, E, Lazzarin, M, Cozzi, R, Bottomley, M.J. | | 登録日 | 2014-11-28 | | 公開日 | 2015-08-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Noncanonical Sortase-Mediated Assembly of Pilus Type 2B in Group B Streptococcus.
Faseb J., 29, 2015
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5QCS
 | | Crystal structure of BACE complex with BMC024 | | 分子名称: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCW
 | | Crystal structure of BACE complex with BMC021 | | 分子名称: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD7
 | | Crystal structure of BACE complex with BMC014 | | 分子名称: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCQ
 | | Crystal structure of BACE complex with BMC025 | | 分子名称: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD4
 | | Crystal structure of BACE complex with BMC023 | | 分子名称: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-12-01 | | 公開日 | 2020-06-03 | | 最終更新日 | 2021-02-10 | | 実験手法 | X-RAY DIFFRACTION (2.112 Å) | | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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