5FDQ
 
 | | Murine COX-2 S530T mutant | | Descriptor: | 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, ... | | Authors: | Lucido, M.J, Orlando, B.J, Malkowski, M.G. | | Deposit date: | 2015-12-16 | | Release date: | 2016-03-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry.
Biochemistry, 55, 2016
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3KRK
 | | X-ray crystal structure of arachidonic acid bound in the cyclooxygenase channel of L531F murine COX-2 | | Descriptor: | 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, ... | | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | | Deposit date: | 2009-11-18 | | Release date: | 2010-05-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2.
J.Biol.Chem., 285, 2010
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5JVY
 | | Crystal structure of S121P murine COX-2 mutant | | Descriptor: | 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, ... | | Authors: | Orlando, B.J, Malkowski, M.G, Dong, L. | | Deposit date: | 2016-05-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | 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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5JVZ
 | | Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant | | Descriptor: | 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, ... | | Authors: | Malkowski, M.G, Orlando, B.J. | | Deposit date: | 2016-05-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Malkowski, M.G, Orlando, B.J. | | Deposit date: | 2016-05-11 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.822 Å) | | Cite: | 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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3HS7
 | | X-ray crystal structure of docosahexaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | | Deposit date: | 2009-06-10 | | Release date: | 2010-05-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2.
J.Biol.Chem., 285, 2010
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3HS6
 | | X-ray crystal structure of eicosapentaenoic acid bound to the cyclooxygenase channel of cyclooxygenase-2 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | | Deposit date: | 2009-06-10 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2.
J.Biol.Chem., 285, 2010
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3LN0
 | | Structure of compound 5c-S bound at the active site of COX-2 | | Descriptor: | (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, ... | | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | | Deposit date: | 2010-02-01 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | | Deposit date: | 2010-02-01 | | Release date: | 2010-10-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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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6WXU
 | | CryoEM structure of mouse DUOX1-DUOXA1 complex in the dimer-of-dimer state | | Descriptor: | 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Sun, J. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-02 | | Last modified: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structures of mouse DUOX1-DUOXA1 provide mechanistic insights into enzyme activation and regulation.
Nat.Struct.Mol.Biol., 27, 2020
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6WXR
 | | CryoEM structure of mouse DUOX1-DUOXA1 complex in the absence of NADPH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dual oxidase 1, Dual oxidase maturation factor 1, ... | | Authors: | Sun, J. | | Deposit date: | 2020-05-11 | | Release date: | 2020-09-02 | | Last modified: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of mouse DUOX1-DUOXA1 provide mechanistic insights into enzyme activation and regulation.
Nat.Struct.Mol.Biol., 27, 2020
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6WXV
 | | CryoEM structure of mouse DUOX1-DUOXA1 complex in the presence of NADPH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Sun, J. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-02 | | Last modified: | 2021-03-17 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structures of mouse DUOX1-DUOXA1 provide mechanistic insights into enzyme activation and regulation.
Nat.Struct.Mol.Biol., 27, 2020
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4M10
 | | Crystal Structure of Murine Cyclooxygenase-2 Complex with Isoxicam | | Descriptor: | 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, ... | | Authors: | Xu, S, Hermanson, D.J, Banerjee, S, Ghebreelasie, K, Marnett, L.J. | | Deposit date: | 2013-08-02 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | 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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4M11
 | | Crystal Structure of Murine Cyclooxygenase-2 Complex with Meloxicam | | Descriptor: | 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-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide, ... | | Authors: | Xu, S, Banerjee, S, Hermanson, D.J, Marnett, L.J. | | Deposit date: | 2013-08-02 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | 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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4RRY
 | | Crystal Structure of Apo Murine H90W Cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4RRW
 | | Crystal Structure of Apo Murine Cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.569 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4RS0
 | | Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.807 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4RRZ
 | | Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib | | Descriptor: | 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, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.569 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4PH9
 | | The structure of Ibuprofen bound to cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Orlando, B.J, Lucido, M.J, Malkowski, M.G. | | Deposit date: | 2014-05-05 | | Release date: | 2014-11-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The structure of ibuprofen bound to cyclooxygenase-2.
J.Struct.Biol., 189, 2015
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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 | | Descriptor: | (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, ... | | Authors: | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-02-13 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Antitumor Activity of Cytotoxic Cyclooxygenase-2 Inhibitors.
Acs Chem.Biol., 11, 2016
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4RUT
 | | crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid | | Descriptor: | (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, ... | | Authors: | Xu, S, Kudalkar, S.N, Banerjee, S, Makriyannis, A, Nikas, S.P, Marnett, L.J. | | Deposit date: | 2014-11-21 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | 13-methylarachidonic Acid is a positive allosteric modulator of endocannabinoid oxygenation by cyclooxygenase.
J.Biol.Chem., 290, 2015
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4OTY
 | | Crystal structure of lumiracoxib bound to the apo-mouse-cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Xu, S, Windsor, M.A, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-02-14 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.354 Å) | | Cite: | Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib.
Bioorg.Med.Chem.Lett., 23, 2013
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4RRX
 | | Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib | | Descriptor: | 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, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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3HS5
 | | X-ray crystal structure of arachidonic acid bound to the cyclooxygenase channel of cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Vecchio, A.J, Simmons, D.M, Malkowski, M.G. | | Deposit date: | 2009-06-10 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of fatty acid substrate binding to cyclooxygenase-2.
J.Biol.Chem., 285, 2010
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1CVU
 | | CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | | Descriptor: | 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, ... | | Authors: | Kiefer, J.R, Pawlitz, J.L, Moreland, K.T, Stegeman, R.A, Gierse, J.K, Stevens, A.M, Goodwin, D.C, Rowlinson, S.W, Marnett, L.J, Stallings, W.C, Kurumbail, R.G. | | Deposit date: | 1999-08-24 | | Release date: | 2000-05-16 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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