5QD0
 
 | | Crystal structure of BACE complex withBMC006 | | 分子名称: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, 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 (2.6 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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5QCV
 | | Crystal structure of BACE complex with BMC023 | | 分子名称: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, 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 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.25 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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8RYS
 | | Human IL-1beta, unliganded | | 分子名称: | Interleukin-1 beta, SULFATE ION | | 著者 | Rondeau, J.-M, Lehmann, S. | | 登録日 | 2024-02-09 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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8RZB
 | | IL-1beta in complex with covalent DEL hit | | 分子名称: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | | 著者 | Rondeau, J.-M, Lehmann, S. | | 登録日 | 2024-02-12 | | 公開日 | 2024-05-22 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.836 Å) | | 主引用文献 | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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8RYK
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8C3U
 | | Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist | | 分子名称: | (S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid, Interleukin-1 beta | | 著者 | Rondeau, J.-M, Lehmann, S, Koch, E. | | 登録日 | 2022-12-28 | | 公開日 | 2023-09-13 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.945 Å) | | 主引用文献 | Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1 beta.
Nat Commun, 14, 2023
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3DV1
 | | Crystal structure of human beta-secretase in complex with NVP-ARV999 | | 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. | | 登録日 | 2008-07-18 | | 公開日 | 2009-02-24 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Bioorg.Med.Chem.Lett., 19, 2009
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3K5D
 | | Crystal Structure of BACE-1 in complex with AHM178 | | 分子名称: | Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide | | 著者 | Rondeau, J.-M. | | 登録日 | 2009-10-07 | | 公開日 | 2010-05-05 | | 最終更新日 | 2017-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3K5G
 | | Human bace-1 complex with bjc060 | | 分子名称: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethyl]cyclohexanecarboxamide, Beta-secretase 1 | | 著者 | Rondeau, J.-M. | | 登録日 | 2009-10-07 | | 公開日 | 2010-05-05 | | 最終更新日 | 2017-11-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3K5F
 | | Human BACE-1 COMPLEX WITH AYH011 | | 分子名称: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | | 著者 | Rondeau, J.-M. | | 登録日 | 2009-10-07 | | 公開日 | 2010-05-05 | | 最終更新日 | 2017-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3N45
 | | Human FPPS complex with FBS_04 and zoledronic acid/MG2+ | | 分子名称: | (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-21 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N5H
 | | Human fpps complex with NOV_304 | | 分子名称: | 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-25 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N6K
 | | Human FPPS complex with NOV_823 | | 分子名称: | 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-26 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N46
 | | Human FPPS complex with NOV_980 and zoledronic acid/MG2+ | | 分子名称: | (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-21 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N5J
 | | Human fpps complex with NOV_311 | | 分子名称: | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-25 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N1W
 | | Human FPPS COMPLEX WITH FBS_02 | | 分子名称: | (5-chloro-1-benzothiophen-3-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-17 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N1V
 | | Human FPPS COMPLEX WITH FBS_01 | | 分子名称: | (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-17 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N49
 | | Human FPPS COMPLEX WITH NOV_292 | | 分子名称: | FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION, naphtho[2,1-b]thiophen-1-ylacetic acid | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-21 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3N3L
 | | Human FPPS complex with FBS_03 | | 分子名称: | (6-methoxy-1-benzofuran-3-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | | 著者 | Rondeau, J.-M. | | 登録日 | 2010-05-20 | | 公開日 | 2010-08-18 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
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3K5C
 | | Human BACE-1 complex with NB-216 | | 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. | | 登録日 | 2009-10-07 | | 公開日 | 2010-03-02 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application.
Bioorg.Med.Chem.Lett., 20, 2010
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6EQM
 | | Crystal Structure of Human BACE-1 in Complex with CNP520 | | 分子名称: | Beta-secretase 1, ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide | | 著者 | Rondeau, J.-M, Wirth, E. | | 登録日 | 2017-10-13 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | The BACE-1 inhibitor CNP520 for prevention trials in Alzheimer's disease.
EMBO Mol Med, 10, 2018
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6FGY
 | | Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4 | | 分子名称: | Beta-secretase 1, ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | 著者 | Rondeau, J.-M, Bourgier, E. | | 登録日 | 2018-01-11 | | 公開日 | 2018-06-06 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Discovery of amino-1,4-oxazines as potent BACE-1 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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1AH4
 | | PIG ALDOSE REDUCTASE, HOLO FORM | | 分子名称: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Moras, D, Podjarny, A. | | 登録日 | 1997-04-12 | | 公開日 | 1998-04-15 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A 'specificity' pocket inferred from the crystal structures of the complexes of aldose reductase with the pharmaceutically important inhibitors tolrestat and sorbinil.
Structure, 5, 1997
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1ILR
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5N9B
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