3MQE
 
 | | Structure of SC-75416 bound at the COX-2 active site | | 分子名称: | (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R. | | 登録日 | 2010-04-28 | | 公開日 | 2010-10-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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3NTG
 | | Crystal structure of COX-2 with selective compound 23d-(R) | | 分子名称: | (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Wang, J.L, Limburg, D, Graneto, M.J, Carter, J.C, Talley, J.J, Kiefer, J.R. | | 登録日 | 2010-07-04 | | 公開日 | 2010-10-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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3Q7D
 | | Structure of (R)-naproxen bound to mCOX-2. | | 分子名称: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | Duggan, K.C, Hermanson, D.J, Musee, J, Prusakiewicz, J.J, Scheib, J, Carter, B.D, Banerjee, S, Marnett, L.J. | | 登録日 | 2011-01-04 | | 公開日 | 2011-11-09 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | (R)-Profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2.
Nat.Chem.Biol., 7, 2011
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3RR3
 | | Structure of (R)-flurbiprofen bound to mCOX-2 | | 分子名称: | (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Duggan, K.C, Hermanson, D.J, Musee, J, Prusakiewicz, J.J, Scheib, J, Carter, B.D, Banerjee, S, Oates, J.A, Marnett, L.J. | | 登録日 | 2011-04-28 | | 公開日 | 2011-11-09 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.842 Å) | | 主引用文献 | (R)-Profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2.
Nat.Chem.Biol., 7, 2011
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8ET0
 | | Crystal Complex of murine Cyclooxygenase-2 with alpaca nanobody F9 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, ... | | 著者 | Xu, S, Banerjee, S, Uddin, M.J, Goodman, M.C, Marnett, L.J. | | 登録日 | 2022-10-15 | | 公開日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Crystal complex of murine cycloxygenase-2 with alpaca nanobody F9
To Be Published
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2AYL
 | | 2.0 Angstrom Crystal Structure of Manganese Protoporphyrin IX-reconstituted Ovine Prostaglandin H2 Synthase-1 Complexed With Flurbiprofen | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLURBIPROFEN, GLYCEROL, ... | | 著者 | Gupta, K, Selinsky, B.S, Loll, P.J. | | 登録日 | 2005-09-07 | | 公開日 | 2006-01-24 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 2.0 angstroms structure of prostaglandin H2 synthase-1 reconstituted with a manganese porphyrin cofactor.
Acta Crystallogr.,Sect.D, 62, 2006
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1DIY
 | | CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND IN THE CYCLOOXYGENASE ACTIVE SITE OF PGHS-1 | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, ... | | 著者 | Malkowski, M.G, Ginell, S.L, Smith, W.L, Garavito, R.M. | | 登録日 | 1999-11-30 | | 公開日 | 2000-09-22 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | The productive conformation of arachidonic acid bound to prostaglandin synthase.
Science, 289, 2000
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1PRH
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1U67
 | | Crystal Structure of Arachidonic Acid Bound to a Mutant of Prostagladin H Synthase-1 that Forms Predominantly 11-HPETE. | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, PROTOPORPHYRIN IX CONTAINING CO, ... | | 著者 | Harman, C.A, Rieke, C.J, Garavito, R.M, Smith, W.L. | | 登録日 | 2004-07-29 | | 公開日 | 2004-09-07 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Crystal structure of arachidonic Acid bound to a mutant of prostaglandin endoperoxide h synthase-1 that forms predominantly 11-hydroperoxyeicosatetraenoic Acid.
J.Biol.Chem., 279, 2004
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1EBV
 | | OVINE PGHS-1 COMPLEXED WITH SALICYL HYDROXAMIC ACID | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID SALICYLOYL-AMINO-ESTER, ... | | 著者 | Loll, P.J, Sharkey, C.T, O'Connor, S.J, Fitzgerald, D.J. | | 登録日 | 2000-01-24 | | 公開日 | 2000-02-24 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | O-acetylsalicylhydroxamic acid, a novel acetylating inhibitor of prostaglandin H2 synthase: structural and functional characterization of enzyme-inhibitor interactions.
Mol.Pharmacol., 60, 2001
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1Q4G
 | | 2.0 Angstrom Crystal Structure of Ovine Prostaglandin H2 Synthase-1, in complex with alpha-methyl-4-biphenylacetic acid | | 分子名称: | 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Gupta, K, Selinksy, B.S, Kaub, C.J, Katz, A.K, Loll, P.J. | | 登録日 | 2003-08-03 | | 公開日 | 2004-01-06 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The 2.0A Resolution Crystal Structure of Prostaglandin H(2) Synthase-1: Structural Insights into an Unusual Peroxidase
J.Mol.Biol., 335, 2004
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1PTH
 | | The Structural Basis of Aspirin Activity Inferred from the Crystal Structure of Inactivated Prostaglandin H2 Synthase | | 分子名称: | 2-HYDROXYBENZOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Loll, P.J, Picot, D, Garavito, R.M. | | 登録日 | 1995-04-11 | | 公開日 | 1996-04-11 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | The structural basis of aspirin activity inferred from the crystal structure of inactivated prostaglandin H2 synthase.
Nat.Struct.Biol., 2, 1995
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4DBW
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 2'-desmethyl-indomethacin | | 分子名称: | Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid | | 著者 | Chen, M, Christianson, D.W, Marnett, L.J, Penning, T.M. | | 登録日 | 2012-01-16 | | 公開日 | 2013-03-06 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.802 Å) | | 主引用文献 | Development of potent and selective indomethacin analogues for the inhibition of AKR1C3 (Type 5 17 beta-hydroxysteroid dehydrogenase/prostaglandin F synthase) in castrate-resistant prostate cancer.
J.Med.Chem., 56, 2013
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3F9P
 | | Crystal structure of myeloperoxidase from human leukocytes | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | | 著者 | Carpena, X, Fita, I, Obinger, C. | | 登録日 | 2008-11-14 | | 公開日 | 2009-07-14 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Essential role of proximal histidine-asparagine interaction in Mammalian peroxidases.
J.Biol.Chem., 284, 2009
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7ZPG
 | | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH LIGAND | | 分子名称: | Monoglyceride lipase, [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone | | 著者 | Kemble, A, Hornsperger, B, Ruf, I, Richter, H, Benz, J, Kuhn, B, Heer, D, Wittwer, M, Engelhardt, B, Grether, U, Collin, L, Leibrock, L. | | 登録日 | 2022-04-27 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature.
Plos One, 17, 2022
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3DWW
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1HT8
 | | THE 2.7 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH ALCLOFENAC | | 分子名称: | (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, PROSTAGLANDIN H2 SYNTHASE-1, ... | | 著者 | Selinsky, B.S, Gupta, K, Sharkey, C.T, Loll, P.J. | | 登録日 | 2000-12-29 | | 公開日 | 2001-04-11 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations.
Biochemistry, 40, 2001
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1HT5
 | | THE 2.75 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH METHYL ESTER FLURBIPROFEN | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FLURBIPROFEN METHYL ESTER, PROSTAGLANDIN H2 SYNTHASE-1, ... | | 著者 | Selinsky, B.S, Gupta, K, Sharkey, C.T, Loll, P.J. | | 登録日 | 2000-12-28 | | 公開日 | 2001-04-11 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations.
Biochemistry, 40, 2001
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1EQG
 | | THE 2.6 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH IBUPROFEN | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, PROSTAGLANDIN H2 SYNTHASE-1, ... | | 著者 | Loll, P.J, Selinsky, B.S, Gupta, K, Sharkey, C.T. | | 登録日 | 2000-04-04 | | 公開日 | 2001-04-11 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations.
Biochemistry, 40, 2001
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1EQH
 | | THE 2.7 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH FLURBIPROFEN | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FLURBIPROFEN, PROSTAGLANDIN H2 SYNTHASE-1, ... | | 著者 | Loll, P.J, Selinsky, B.S, Gupta, K, Sharkey, C.T. | | 登録日 | 2000-04-04 | | 公開日 | 2001-04-11 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations.
Biochemistry, 40, 2001
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8I0C
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703 | | 分子名称: | 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Jiang, J, He, S, Liu, Y, Fang, P, Sun, H. | | 登録日 | 2023-01-10 | | 公開日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
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1WMA
 | | Crystal structure of human CBR1 in complex with Hydroxy-PP | | 分子名称: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, ... | | 著者 | Rauh, D, Bateman, R, Shokat, K.M. | | 登録日 | 2004-07-06 | | 公開日 | 2005-04-26 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | An unbiased cell morphology-based screen for new, biologically active small molecules
Plos Biol., 3, 2005
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5M8I
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6GXK
 | | Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | | 分子名称: | 1,2-ETHANEDIOL, 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one, Aldo-keto reductase family 1 member C3, ... | | 著者 | Goyal, P, Wahlgren, W.Y, Friemann, R. | | 登録日 | 2018-06-27 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3.
Acs Med.Chem.Lett., 10, 2019
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8RB6
 | | Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A | | 分子名称: | 1,2-ETHANEDIOL, 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol, Aldo-keto reductase family 1 member C3, ... | | 著者 | Frydenvang, K, Mirza, O.A. | | 登録日 | 2023-12-03 | | 公開日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer.
Eur.J.Med.Chem., 268, 2024
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