6OFY
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6V3R
| Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole | 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, 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline, ... | 著者 | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | 登録日 | 2019-11-26 | 公開日 | 2020-02-26 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | 主引用文献 | Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors. Acs Med.Chem.Lett., 11, 2020
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5JVZ
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5FDQ
| Murine COX-2 S530T mutant | 分子名称: | 2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol, 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 | Lucido, M.J, Orlando, B.J, Malkowski, M.G. | 登録日 | 2015-12-16 | 公開日 | 2016-03-16 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry. Biochemistry, 55, 2016
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5JVY
| Crystal structure of S121P murine COX-2 mutant | 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, ACRYLIC ACID, ... | 著者 | Orlando, B.J, Malkowski, M.G, Dong, L. | 登録日 | 2016-05-11 | 公開日 | 2016-10-26 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves a Tonic Inhibition of the Catalytic Subunit. J.Biol.Chem., 291, 2016
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5JW1
| Crystal structure of Celecoxib bound to S121P murine COX-2 mutant | 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, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, ... | 著者 | Malkowski, M.G, Orlando, B.J. | 登録日 | 2016-05-11 | 公開日 | 2016-10-26 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.822 Å) | 主引用文献 | Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves a Tonic Inhibition of the Catalytic Subunit. J.Biol.Chem., 291, 2016
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5KIR
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7JXT
| Ovine COX-1 in complex with the subtype-selective derivative 2a | 分子名称: | 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Ko, Y, Iaselli, M, Miciaccia, M, Friedrich, L, Schneider, G, Scilimati, A, Cingolani, G. | 登録日 | 2020-08-27 | 公開日 | 2021-09-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | 主引用文献 | Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design. Adv Sci, 8, 2021
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1PGG
| PROSTAGLANDIN H2 SYNTHASE-1 COMPLEXED WITH 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID (IODOINDOMETHACIN), TRANS MODEL | 分子名称: | 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC 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 | 1995-12-02 | 公開日 | 1997-01-11 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (4.5 Å) | 主引用文献 | Synthesis and use of iodinated nonsteroidal antiinflammatory drug analogs as crystallographic probes of the prostaglandin H2 synthase cyclooxygenase active site. Biochemistry, 35, 1996
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1PGF
| PROSTAGLANDIN H2 SYNTHASE-1 COMPLEXED WITH 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID (IODOINDOMETHACIN), CIS MODEL | 分子名称: | 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC 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 | 1995-12-02 | 公開日 | 1997-01-11 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (4.5 Å) | 主引用文献 | Synthesis and use of iodinated nonsteroidal antiinflammatory drug analogs as crystallographic probes of the prostaglandin H2 synthase cyclooxygenase active site. Biochemistry, 35, 1996
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1PGE
| PROSTAGLANDIN H2 SYNTHASE-1 COMPLEXED WITH P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID (IODOSUPROFEN) | 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, P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID, ... | 著者 | Loll, P.J, Picot, D, Garavito, R.M. | 登録日 | 1995-12-02 | 公開日 | 1997-01-11 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Synthesis and use of iodinated nonsteroidal antiinflammatory drug analogs as crystallographic probes of the prostaglandin H2 synthase cyclooxygenase active site. Biochemistry, 35, 1996
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4HHR
| Crystal Structure of fatty acid alpha-dioxygenase (Arabidopsis thaliana) | 分子名称: | Alpha-dioxygenase, CALCIUM ION, CHLORIDE ION, ... | 著者 | Goulah, C.C, Zhu, G, Koszelak-Rosenblum, M, Malkowski, M.G. | 登録日 | 2012-10-10 | 公開日 | 2013-02-20 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | The crystal structure of alpha-Dioxygenase provides insight into diversity in the cyclooxygenase-peroxidase superfamily. Biochemistry, 52, 2013
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4HHS
| Crystal Structure of fatty acid alpha-dioxygenase (Arabidopsis thaliana) | 分子名称: | Alpha-dioxygenase, CALCIUM ION, CHLORIDE ION, ... | 著者 | Goulah, C.C, Zhu, G, Koszelak-Rosenblum, M, Malkowski, M.G. | 登録日 | 2012-10-10 | 公開日 | 2013-02-20 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | The crystal structure of alpha-Dioxygenase provides insight into diversity in the cyclooxygenase-peroxidase superfamily. Biochemistry, 52, 2013
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3NT1
| High resolution structure of naproxen:COX-2 complex. | 分子名称: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic 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 | Duggan, K.C, Musee, J, Walters, M.J, Harp, J.M, Kiefer, J.R, Oates, J.A, Marnett, L.J. | 登録日 | 2010-07-02 | 公開日 | 2010-09-01 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Molecular basis for cyclooxygenase inhibition by the non-steroidal anti-inflammatory drug naproxen. J.Biol.Chem., 285, 2010
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3NTB
| Structure of 6-methylthio naproxen analog bound to mCOX-2. | 分子名称: | (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic 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 | Duggan, K.C, Musee, J, Walters, M.J, Harp, J.M, Kiefer, J.R, Oates, J.A, Marnett, L.J. | 登録日 | 2010-07-03 | 公開日 | 2010-09-01 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Molecular basis for cyclooxygenase inhibition by the non-steroidal anti-inflammatory drug naproxen. J.Biol.Chem., 285, 2010
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5IKQ
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5IKV
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5IKR
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5IKT
| The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2 | 分子名称: | 2-[(3-chloro-2-methylphenyl)amino]benzoic 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 | Orlando, B.J, Malkowski, M.G. | 登録日 | 2016-03-03 | 公開日 | 2016-05-25 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.451 Å) | 主引用文献 | Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone. J.Biol.Chem., 291, 2016
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1FE2
| CRYSTAL STRUCTURE OF DIHOMO-GAMMA-LINOLEIC ACID BOUND IN THE CYCLOOXYGENASE CHANNEL OF PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-1. | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, EICOSA-8,11,14-TRIENOIC ACID, PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-1, ... | 著者 | Thuresson, E.D, Malkowski, M.G, Lakkides, K.M, Smith, W.L, Garavito, R.M. | 登録日 | 2000-07-20 | 公開日 | 2001-05-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Mutational and X-ray crystallographic analysis of the interaction of dihomo-gamma -linolenic acid with prostaglandin endoperoxide H synthases. J.Biol.Chem., 276, 2001
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5U6X
| COX-1:P6 COMPLEX STRUCTURE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | 登録日 | 2016-12-09 | 公開日 | 2017-08-09 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | 主引用文献 | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Eur J Med Chem, 138, 2017
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5WBE
| COX-1:MOFEZOLAC COMPLEX STRUCTURE | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Mofezolac, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Cingolani, G, Panella, A, Perrone, M.G, Vitale, P, Smith, W.L, Scilimati, A. | 登録日 | 2017-06-28 | 公開日 | 2017-07-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6). Eur J Med Chem, 138, 2017
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1CQE
| PROSTAGLANDIN H2 SYNTHASE-1 COMPLEX WITH FLURBIPROFEN | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLURBIPROFEN, PROTEIN (PROSTAGLANDIN H2 SYNTHASE-1), ... | 著者 | Picot, D, Loll, P.J, Mulichak, A.M, Garavito, R.M. | 登録日 | 1999-06-15 | 公開日 | 1999-06-30 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | The X-ray crystal structure of the membrane protein prostaglandin H2 synthase-1. Nature, 367, 1994
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3LN0
| Structure of compound 5c-S bound at the active site of COX-2 | 分子名称: | (2S)-6,8-dichloro-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 | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | 登録日 | 2010-02-01 | 公開日 | 2010-10-27 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.2 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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3LN1
| Structure of celecoxib bound at the COX-2 active site | 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-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, ... | 著者 | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | 登録日 | 2010-02-01 | 公開日 | 2010-10-27 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.4 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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