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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4PH9
 | | The structure of Ibuprofen bound to cyclooxygenase-2 | | 分子名称: | 1,2-ETHANEDIOL, 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, Lucido, M.J, Malkowski, M.G. | | 登録日 | 2014-05-05 | | 公開日 | 2014-11-26 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | The structure of ibuprofen bound to cyclooxygenase-2.
J.Struct.Biol., 189, 2015
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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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4M10
 | | Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam | | 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-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide, ... | | 著者 | Xu, S, Hermanson, D.J, Banerjee, S, Ghebreelasie, K, Marnett, L.J. | | 登録日 | 2013-08-02 | | 公開日 | 2014-01-22 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Oxicams Bind in a Novel Mode to the Cyclooxygenase Active Site via a Two-water-mediated H-bonding Network.
J.Biol.Chem., 289, 2014
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3QH0
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4E1G
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3HS5
 | | X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of cyclooxygenase-2 | | 分子名称: | 1,2-ETHANEDIOL, 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 | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | | 登録日 | 2009-06-10 | | 公開日 | 2010-05-12 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis of fatty acid substrate binding to cyclooxygenase-2.
J.Biol.Chem., 285, 2010
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4OTJ
 | | The complex of murine cyclooxygenase-2 with a conjugate of indomefathin and podophyllotoxin, N-{(succinylpodophyllotoxinyl)but-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide | | 分子名称: | (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate, 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 | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | | 登録日 | 2014-02-13 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Antitumor Activity of Cytotoxic Cyclooxygenase-2 Inhibitors.
Acs Chem.Biol., 11, 2016
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3TZI
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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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4RUT
 | | crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid | | 分子名称: | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic 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 | Xu, S, Kudalkar, S.N, Banerjee, S, Makriyannis, A, Nikas, S.P, Marnett, L.J. | | 登録日 | 2014-11-21 | | 公開日 | 2015-02-11 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | 13-methylarachidonic Acid is a positive allosteric modulator of endocannabinoid oxygenation by cyclooxygenase.
J.Biol.Chem., 290, 2015
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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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6OFY
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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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3MDL
 | | X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of cyclooxygenase-2 | | 分子名称: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 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 | Vecchio, A.J, Malkowski, M.G. | | 登録日 | 2010-03-30 | | 公開日 | 2011-04-13 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The structural basis of endocannabinoid oxygenation by cyclooxygenase-2.
J.Biol.Chem., 286, 2011
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6BL3
 | | Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate | | 分子名称: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide, 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 | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | | 登録日 | 2017-11-09 | | 公開日 | 2018-11-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.217 Å) | | 主引用文献 | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
J.Biol.Chem., 294, 2019
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6BL4
 | | Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate | | 分子名称: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide, 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 | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | | 登録日 | 2017-11-09 | | 公開日 | 2018-11-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
J.Biol.Chem., 294, 2019
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5W58
 | | Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor) | | 分子名称: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-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 | Xu, S, Goodman, M.C, Banerjee, S, Piomelli, D, Marnett, L.J. | | 登録日 | 2017-06-14 | | 公開日 | 2018-01-31 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.267 Å) | | 主引用文献 | Dual cyclooxygenase-fatty acid amide hydrolase inhibitor exploits novel binding interactions in the cyclooxygenase active site.
J. Biol. Chem., 293, 2018
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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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4Z0L
 | | The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative | | 分子名称: | (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate, (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Xu, S, Neumann, W, Banerjee, S, Hey-Hawkins, E, Marnett, L.J. | | 登録日 | 2015-03-26 | | 公開日 | 2015-06-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | nido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2.
Chemmedchem, 11, 2016
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3OLU
 | | X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of R513H murine COX-2 | | 分子名称: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Vecchio, A.J, Malkowski, M.G. | | 登録日 | 2010-08-26 | | 公開日 | 2011-04-13 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | The structural basis of endocannabinoid oxygenation by cyclooxygenase-2.
J.Biol.Chem., 286, 2011
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4OTY
 | | Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2 | | 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, Prostaglandin G/H synthase 2, ... | | 著者 | Xu, S, Windsor, M.A, Banerjee, S, Marnett, L.J. | | 登録日 | 2014-02-14 | | 公開日 | 2014-02-26 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.354 Å) | | 主引用文献 | Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib.
Bioorg.Med.Chem.Lett., 23, 2013
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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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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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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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