5LR6
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![BU of 5lr6 by Molmil](/molmil-images/mine/5lr6) | Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-18 | 公開日 | 2016-08-31 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone To be published
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5LQJ
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![BU of 5lqj by Molmil](/molmil-images/mine/5lqj) | Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole | 分子名称: | 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-17 | 公開日 | 2016-09-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole To be published
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1U68
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![BU of 1u68 by Molmil](/molmil-images/mine/1u68) | DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | 分子名称: | 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2004-07-29 | 公開日 | 2004-10-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization. J.MED.CHEM., 47, 2004
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7FVX
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![BU of 7fvx by Molmil](/molmil-images/mine/7fvx) | Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid | 分子名称: | (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte | 著者 | Ehler, A, Benz, J, Obst, U, Lerner, C, Rudolph, M.G. | 登録日 | 2023-04-27 | 公開日 | 2023-06-14 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Crystal Structure of a human FABP4 complex To be published
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5LQK
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![BU of 5lqk by Molmil](/molmil-images/mine/5lqk) | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-17 | 公開日 | 2016-08-31 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Crystal Structure of COMT To be published
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5LQR
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![BU of 5lqr by Molmil](/molmil-images/mine/5lqr) | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-17 | 公開日 | 2016-10-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide To be published
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5LQC
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![BU of 5lqc by Molmil](/molmil-images/mine/5lqc) | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | 分子名称: | Catechol O-methyltransferase, MAGNESIUM ION, N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide | 著者 | Ehler, A, Ellermann, M, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-16 | 公開日 | 2016-08-31 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.903 Å) | 主引用文献 | no title yet To be published
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5LQN
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![BU of 5lqn by Molmil](/molmil-images/mine/5lqn) | |
5LQU
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![BU of 5lqu by Molmil](/molmil-images/mine/5lqu) | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Ellermann, M, Rudolph, M.G. | 登録日 | 2016-08-17 | 公開日 | 2016-10-05 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide To be published
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5LSA
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![BU of 5lsa by Molmil](/molmil-images/mine/5lsa) | |
1IB8
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![BU of 1ib8 by Molmil](/molmil-images/mine/1ib8) | SOLUTION STRUCTURE AND FUNCTION OF A CONSERVED PROTEIN SP14.3 ENCODED BY AN ESSENTIAL STREPTOCOCCUS PNEUMONIAE GENE | 分子名称: | CONSERVED PROTEIN SP14.3 | 著者 | Yu, L, Gunasekera, A.H, Mack, J, Olejniczak, E.T, Chovan, L.E, Ruan, X, Towne, D.L, Lerner, C.G, Fesik, S.W. | 登録日 | 2001-03-27 | 公開日 | 2002-03-27 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | SOLUTION STRUCTURE AND FUNCTION OF A CONSERVED PROTEIN SP14.3 ENCODED BY AN ESSENTIAL STREPTOCOCCUS PNEUMONIAE GENE J.Mol.Biol., 311, 2001
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1RS4
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![BU of 1rs4 by Molmil](/molmil-images/mine/1rs4) | DHNA, 7,8-Dihydroneopterin Aldolase complexed with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide | 分子名称: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-09 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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1RSI
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![BU of 1rsi by Molmil](/molmil-images/mine/1rsi) | DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine | 分子名称: | 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-09 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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1RRY
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![BU of 1rry by Molmil](/molmil-images/mine/1rry) | DHNA complexed with 2-amino-4-hydroxy-5-carboxyethylpyrimidine | 分子名称: | 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-09 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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1RRW
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![BU of 1rrw by Molmil](/molmil-images/mine/1rrw) | DHNA complexed with 9-methylguanine | 分子名称: | 9-METHYLGUANINE, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-09 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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1RS2
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![BU of 1rs2 by Molmil](/molmil-images/mine/1rs2) | DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione | 分子名称: | 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-09 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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1RRI
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![BU of 1rri by Molmil](/molmil-images/mine/1rri) | DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid | 分子名称: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-08 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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1RSD
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![BU of 1rsd by Molmil](/molmil-images/mine/1rsd) | DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide | 分子名称: | 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE, Dihydroneopterin aldolase | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | 登録日 | 2003-12-09 | 公開日 | 2004-03-30 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization. J.Med.Chem., 47, 2004
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5P8W
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![BU of 5p8w by Molmil](/molmil-images/mine/5p8w) | Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Catechol O-methyltransferase, FORMIC ACID, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-25 | 公開日 | 2016-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Crystal Structure of COMT complex To be published
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5P9Y
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![BU of 5p9y by Molmil](/molmil-images/mine/5p9y) | humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-10-19 | 公開日 | 2017-11-22 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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5P8Y
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![BU of 5p8y by Molmil](/molmil-images/mine/5p8y) | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-29 | 公開日 | 2017-08-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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5P92
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![BU of 5p92 by Molmil](/molmil-images/mine/5p92) | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-29 | 公開日 | 2017-08-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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5P8Z
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![BU of 5p8z by Molmil](/molmil-images/mine/5p8z) | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-29 | 公開日 | 2017-08-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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5P9C
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![BU of 5p9c by Molmil](/molmil-images/mine/5p9c) | rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide, Catechol O-methyltransferase, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-30 | 公開日 | 2017-08-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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5P90
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![BU of 5p90 by Molmil](/molmil-images/mine/5p90) | humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A | 分子名称: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide, ... | 著者 | Ehler, A, Lerner, C, Rudolph, M.G. | 登録日 | 2016-08-29 | 公開日 | 2017-08-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Crystal Structure of a COMT complex To be published
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