8DU5
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![BU of 8du5 by Molmil](/molmil-images/mine/8du5) | Murine sialidase-1 (NEU1) | 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, Sialidase-1, ... | 著者 | Gorelik, A, Illes, K, Nagar, B. | 登録日 | 2022-07-26 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Structure of the immunoregulatory sialidase NEU1. Sci Adv, 9, 2023
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8DXB
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![BU of 8dxb by Molmil](/molmil-images/mine/8dxb) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoroindole-2-carboxylic acid, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXH
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![BU of 8dxh by Molmil](/molmil-images/mine/8dxh) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DX8
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![BU of 8dx8 by Molmil](/molmil-images/mine/8dx8) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site | 分子名称: | 1,2-ETHANEDIOL, 2-(2-chloro-6-fluorophenyl)ethan-1-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXM
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![BU of 8dxm by Molmil](/molmil-images/mine/8dxm) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site | 分子名称: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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1G45
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![BU of 1g45 by Molmil](/molmil-images/mine/1g45) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2-FLUOROPHENYL)METHYL]-BENZAMIDE | 分子名称: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2-FLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | 著者 | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | 登録日 | 2000-10-26 | 公開日 | 2000-11-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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1G4J
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![BU of 1g4j by Molmil](/molmil-images/mine/1g4j) | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]-BENZAMIDE | 分子名称: | CARBONIC ANHYDRASE II, MERCURY (II) ION, N-(2,3,4,5,6-PENTAFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE, ... | 著者 | Kim, C.-Y, Chang, J.S, Doyon, J.B, Baird Jr, T.T, Fierke, C.A, Jain, A, Christianson, D.W. | 登録日 | 2000-10-27 | 公開日 | 2000-11-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Contribution of Flourine to Protein-ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc., 122, 2000
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3FWH
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![BU of 3fwh by Molmil](/molmil-images/mine/3fwh) | Structure of haloalkane dehalogenase mutant Dha15 (I135F/C176Y) from Rhodococcus rhodochrous | 分子名称: | ACETATE ION, CHLORIDE ION, Haloalkane dehalogenase, ... | 著者 | Gavira, J.A, Stsiapanava, A, Kuty, M, Dohnalek, J, Lapkouski, M, Kuta Smatanova, I. | 登録日 | 2009-01-18 | 公開日 | 2010-02-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Atomic resolution studies of haloalkane dehalogenases DhaA04, DhaA14 and DhaA15 with engineered access tunnels. Acta Crystallogr.,Sect.D, 66, 2010
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1GJD
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![BU of 1gjd by Molmil](/molmil-images/mine/1gjd) | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | 分子名称: | CITRIC ACID, N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | 著者 | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | 登録日 | 2001-05-03 | 公開日 | 2002-05-03 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets. Chem.Biol., 8, 2001
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8DPY
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![BU of 8dpy by Molmil](/molmil-images/mine/8dpy) | |
8DXI
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![BU of 8dxi by Molmil](/molmil-images/mine/8dxi) | HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXK
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![BU of 8dxk by Molmil](/molmil-images/mine/8dxk) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | 分子名称: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXG
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![BU of 8dxg by Molmil](/molmil-images/mine/8dxg) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-(trifluoromethyl)pyridin-2-one, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXL
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![BU of 8dxl by Molmil](/molmil-images/mine/8dxl) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | 分子名称: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DX2
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![BU of 8dx2 by Molmil](/molmil-images/mine/8dx2) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | 分子名称: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DX3
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![BU of 8dx3 by Molmil](/molmil-images/mine/8dx3) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | 分子名称: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXE
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![BU of 8dxe by Molmil](/molmil-images/mine/8dxe) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | 分子名称: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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8DXJ
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![BU of 8dxj by Molmil](/molmil-images/mine/8dxj) | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | 登録日 | 2022-08-02 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem., 66, 2023
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1G0B
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![BU of 1g0b by Molmil](/molmil-images/mine/1g0b) | CARBONMONOXY LIGANDED EQUINE HEMOGLOBIN PH 8.5 | 分子名称: | CARBON MONOXIDE, HEMOGLOBIN ALPHA CHAIN, HEMOGLOBIN BETA CHAIN, ... | 著者 | Mueser, T.C, Rogers, P.H, Arnone, A. | 登録日 | 2000-10-05 | 公開日 | 2000-12-27 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Interface sliding as illustrated by the multiple quaternary structures of liganded hemoglobin. Biochemistry, 39, 2000
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1FV5
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![BU of 1fv5 by Molmil](/molmil-images/mine/1fv5) | SOLUTION STRUCTURE OF THE FIRST ZINC FINGER FROM THE DROSOPHILA U-SHAPED TRANSCRIPTION FACTOR | 分子名称: | FIRST ZINC FINGER OF U-SHAPED, ZINC ION | 著者 | Liew, C.K, Kowalski, K, Fox, A.H, Newton, A, Sharpe, B.K, Crossley, M, Mackay, J.P. | 登録日 | 2000-09-18 | 公開日 | 2000-10-04 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structures of two CCHC zinc fingers from the FOG family protein U-shaped that mediate protein-protein interactions. Structure Fold.Des., 8, 2000
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1FX8
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![BU of 1fx8 by Molmil](/molmil-images/mine/1fx8) | CRYSTAL STRUCTURE OF THE E. COLI GLYCEROL FACILITATOR (GLPF) WITH SUBSTRATE GLYCEROL | 分子名称: | GLYCEROL, GLYCEROL UPTAKE FACILITATOR PROTEIN, octyl beta-D-glucopyranoside | 著者 | Fu, D, Libson, A, Miercke, L.J.W, Weitzman, C, Nollert, P, Stroud, R.M. | 登録日 | 2000-09-25 | 公開日 | 2000-11-01 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure of a glycerol-conducting channel and the basis for its selectivity. Science, 290, 2000
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1G1P
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![BU of 1g1p by Molmil](/molmil-images/mine/1g1p) | NMR Solution Structures of delta-Conotoxin EVIA from Conus ermineus that Selectively Acts on Vertebrate Neuronal Na+ Channels | 分子名称: | CONOTOXIN EVIA | 著者 | Volpon, L, Lamthanh, H, Barbier, J, Gilles, N, Molgo, J, Menez, A, Lancelin, J.M. | 登録日 | 2000-10-13 | 公開日 | 2000-11-01 | 最終更新日 | 2022-02-23 | 実験手法 | SOLUTION NMR | 主引用文献 | NMR Solution Structures of delta-Conotoxin EVIA from Conus ermineus That Selectively Acts on Vertebrate Neuronal Na+ Channels. J.Biol.Chem., 279, 2004
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2OU2
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![BU of 2ou2 by Molmil](/molmil-images/mine/2ou2) | Acetyltransferase domain of Human HIV-1 Tat interacting protein, 60kDa, isoform 3 | 分子名称: | ACETYL COENZYME *A, Histone acetyltransferase HTATIP, ZINC ION | 著者 | Min, J, Wu, H, Dombrovski, L, Loppnau, P, Weigelt, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Plotnikov, A.N, Structural Genomics Consortium (SGC) | 登録日 | 2007-02-09 | 公開日 | 2007-02-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | The Crystal Structure of acetyltransferase domain of Human HIV-1 Tat interacting protein in complex with acetylcoenzyme A. To be Published
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1G0U
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![BU of 1g0u by Molmil](/molmil-images/mine/1g0u) | A GATED CHANNEL INTO THE PROTEASOME CORE PARTICLE | 分子名称: | MAGNESIUM ION, PROTEASOME COMPONENT C1, PROTEASOME COMPONENT C11, ... | 著者 | Groll, M, Bajorek, M, Kohler, A, Moroder, L, Rubin, D.M, Huber, R, Glickman, M.H, Finley, D. | 登録日 | 2000-10-09 | 公開日 | 2000-11-06 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A gated channel into the proteasome core particle. Nat.Struct.Biol., 7, 2000
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2OW1
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![BU of 2ow1 by Molmil](/molmil-images/mine/2ow1) | MMP-9 active site mutant with trifluoromethyl hydroxamate inhibitor | 分子名称: | (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE, CALCIUM ION, CHLORIDE ION, ... | 著者 | Tochowicz, A, Bode, W, Maskos, K, Goettig, P. | 登録日 | 2007-02-15 | 公開日 | 2007-06-19 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal Structures of MMP-9 Complexes with Five Inhibitors: Contribution of the Flexible Arg424 Side-chain to Selectivity. J.Mol.Biol., 371, 2007
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