4C1M
 
 | | Myeloperoxidase in complex with the revesible inhibitor HX1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE, ACETATE ION, ... | | Authors: | Forbes, L.V, Sjogren, T, Auchere, F, Jenkins, D.W, Thong, B, Laughton, D, Hemsley, P, Pairaudeau, G, Eriksson, H, Unitt, J.F, Kettle, A.J. | | Deposit date: | 2013-08-13 | | Release date: | 2013-11-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent Reversible Inhibition of Myeloperoxidase by Aromatic Hydroxamates
J.Biol.Chem., 288, 2013
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3ZS0
 | | Human Myeloperoxidase inactivated by TX2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE, ACETATE ION, ... | | Authors: | Tiden, A.K, Sjogren, T, Svensson, M, Bernlind, A, Senthilmohan, R, Auchere, F, Norman, H, Markgren, P.O, Gustavsson, S, Schmidt, S, Lundquist, S, Forbes, L.V, Magon, N.J, Jameson, G.N, Eriksson, H, Kettle, A.J. | | Deposit date: | 2011-06-21 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Thioxanthines are Mechanism-Based Inactivators of Myeloperoxidase that Block Oxidative Stress During Inflammation.
J.Biol.Chem., 286, 2011
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3ZS1
 | | Human Myeloperoxidase inactivated by TX5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE, ACETATE ION, ... | | Authors: | Tiden, A.K, Sjogren, T, Svensson, M, Bernlind, A, Senthilmohan, R, Auchere, F, Norman, H, Markgren, P.O, Gustavsson, S, Schmidt, S, Lundquist, S, Forbes, L.V, Magon, N.J, Jameson, G.N, Eriksson, H, Kettle, A.J. | | Deposit date: | 2011-06-21 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 2-Thioxanthines are Mechanism-Based Inactivators of Myeloperoxidase that Block Oxidative Stress During Inflammation.
J.Biol.Chem., 286, 2011
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7LAE
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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7LAG
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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7LAN
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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7LAL
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-18 AKA 7-(3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-PHENYLPROPYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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3UBA
 | | Crystal structure of the complex of bovine lactoperoxidase with p-hydroxycinnamic acid at 2.6 A resolution | | 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: | Pandey, N, Singh, A.K, Singh, R.P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2011-10-24 | | Release date: | 2011-12-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of the complex of bovine lactoperoxidase with p-hydroxycinnamic acid at 2.6 A resolution
to be published
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6WXZ
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ... | | Authors: | Khan, J.A. | | Deposit date: | 2020-05-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
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6WYD
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ... | | Authors: | Khan, J.A. | | Deposit date: | 2020-05-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
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6Y3C
 | | Human COX-1 Crystal Structure | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, Prostaglandin G/H synthase 1, ... | | Authors: | Miciaccia, M, Belviso, B.D, Iaselli, M, Ferorelli, S, Perrone, M.G, Caliandro, R, Scilimati, A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.361 Å) | | Cite: | Three-dimensional structure of human cyclooxygenase (hCOX)-1.
Sci Rep, 11, 2021
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6WY0
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | Authors: | Khan, J.A. | | Deposit date: | 2020-05-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
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6WY7
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ... | | Authors: | Khan, J.A. | | Deposit date: | 2020-05-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
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3I6N
 | | Mode of Binding of the Tuberculosis Prodrug Isoniazid to Peroxidases: Crystal Structure of Bovine Lactoperoxidase with Isoniazid at 2.7 Resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(DIAZENYLCARBONYL)PYRIDINE, CALCIUM ION, ... | | Authors: | Singh, A.K, Kumar, R.P, Pandey, N, Singh, N, Sinha, M, Bhushan, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2009-07-07 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mode of binding of the tuberculosis prodrug isoniazid to heme peroxidases: binding studies and crystal structure of bovine lactoperoxidase with isoniazid at 2.7 A resolution.
J.Biol.Chem., 285, 2010
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3KK6
 | | Crystal Structure of Cyclooxygenase-1 in complex with celecoxib | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, CITRATE ANION, ... | | Authors: | Sidhu, R.S. | | Deposit date: | 2009-11-04 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1.
Proc.Natl.Acad.Sci.USA, 107, 2010
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5ZGS
 | | Crystal structure of the complex of bovine lactoperoxidase with multiple SCN and OSCN ions in the distal heme cavity | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Singh, P.K, Singh, R.P, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-03-10 | | Release date: | 2018-05-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the complex of bovine lactoperoxidase with multiple SCN and OSCN ions in the distal heme cavity
To Be Published
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4KVK
 | | Crystal structure of Oryza sativa fatty acid alpha-dioxygenase | | Descriptor: | CALCIUM ION, CHLORIDE ION, DECYL-BETA-D-MALTOPYRANOSIDE, ... | | Authors: | Zhu, G, Koszelak-Rosenblum, M, Malkowski, M.G. | | Deposit date: | 2013-05-22 | | Release date: | 2013-08-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structures of alpha-dioxygenase from Oryza sativa: Insights into substrate binding and activation by hydrogen peroxide.
Protein Sci., 22, 2013
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5HPW
 | | Mode of binding of antithyroid drug, propylthiouracil to lactoperoxidase: Binding studies and structure determination | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Singh, R.P, Singh, A, Sharma, P, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2016-01-21 | | Release date: | 2016-04-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Mode of binding of antithyroid drug, propylthiouracil to lactoperoxidase: Binding studies and structure determination
To Be Published
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5F19
 | | The Crystal Structure of Aspirin Acetylated Human 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: | Lucido, M.J, Orlando, B.J, Malkowski, M.G. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 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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6A4Y
 | | Crystal structure of bovine lactoperoxidase with partial occupancies of iodide and SCN- ions at the substrate binding site on the distal heme side at 1.92 A resolution | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Singh, P.K, Sirohi, H.V, kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-06-21 | | Release date: | 2018-07-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Crystal structure of bovine lactoperoxidase with partial occupancies of iodide and SCN- ions at the substrate binding site on the distal heme side at 1.92 A resolution
To Be Published
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5IKQ
 | | The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2 | | Descriptor: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACRYLIC ACID, ... | | Authors: | Orlando, B.J, Malkowski, M.G. | | Deposit date: | 2016-03-03 | | Release date: | 2016-05-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone.
J.Biol.Chem., 291, 2016
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5IKV
 | | The Structure of Flufenamic Acid Bound to Human Cyclooxygenase-2 | | Descriptor: | 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, AMMONIUM ION, ... | | Authors: | Orlando, B.J, Malkowski, M.G. | | Deposit date: | 2016-03-03 | | Release date: | 2016-05-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.508 Å) | | Cite: | Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone.
J.Biol.Chem., 291, 2016
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5F1A
 | | The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2 | | Descriptor: | 1,2-ETHANEDIOL, 2-HYDROXYBENZOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lucido, M.J, Orlando, B.J, Malkowski, M.G. | | Deposit date: | 2015-11-30 | | Release date: | 2016-03-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.38 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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6AZP
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5IKT
 | | The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2 | | Descriptor: | 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, ... | | Authors: | Orlando, B.J, Malkowski, M.G. | | Deposit date: | 2016-03-03 | | Release date: | 2016-05-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.451 Å) | | Cite: | Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone.
J.Biol.Chem., 291, 2016
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