3HPT
 
 | | Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | | Descriptor: | 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Klei, H.E, Ghosh, K, Rushith, A, Kish, K. | | Deposit date: | 2009-06-04 | | Release date: | 2009-11-17 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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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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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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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: | 2023-09-06 | | 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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3K9X
 | | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
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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: | 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: | 2020-07-29 | | 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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3MDL
 | | X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of cyclooxygenase-2 | | Descriptor: | (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, ... | | Authors: | Vecchio, A.J, Malkowski, M.G. | | Deposit date: | 2010-03-30 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structural basis of endocannabinoid oxygenation by cyclooxygenase-2.
J.Biol.Chem., 286, 2011
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3MQE
 | | Structure of SC-75416 bound at the COX-2 active site | | Descriptor: | (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, ... | | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R. | | Deposit date: | 2010-04-28 | | Release date: | 2010-10-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 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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3NJP
 | | The Extracellular and Transmembrane Domain Interfaces in Epidermal Growth Factor Receptor Signaling | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Epidermal growth factor, Epidermal growth factor receptor, ... | | Authors: | Lu, C, Mi, L.-Z, Grey, M.J, Zhu, J, Graef, E, Yokoyama, S, Springer, T.A. | | Deposit date: | 2010-06-17 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.304 Å) | | Cite: | Structural evidence for loose linkage between ligand binding and kinase activation in the epidermal growth factor receptor.
Mol.Cell.Biol., 30, 2010
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3NT1
 | | High resolution structure of naproxen:COX-2 complex. | | Descriptor: | (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, ... | | Authors: | Duggan, K.C, Musee, J, Walters, M.J, Harp, J.M, Kiefer, J.R, Oates, J.A, Marnett, L.J. | | Deposit date: | 2010-07-02 | | Release date: | 2010-09-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | 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. | | Descriptor: | (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, ... | | Authors: | Duggan, K.C, Musee, J, Walters, M.J, Harp, J.M, Kiefer, J.R, Oates, J.A, Marnett, L.J. | | Deposit date: | 2010-07-03 | | Release date: | 2010-09-01 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Molecular basis for cyclooxygenase inhibition by the non-steroidal anti-inflammatory drug naproxen.
J.Biol.Chem., 285, 2010
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3NTG
 | | Crystal structure of COX-2 with selective compound 23d-(R) | | Descriptor: | (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, ... | | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Carter, J.C, Talley, J.J, Kiefer, J.R. | | Deposit date: | 2010-07-04 | | Release date: | 2010-10-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.19 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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3OLT
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3OLU
 | | X-ray crystal structure of 1-arachidonoyl glycerol bound to the cyclooxygenase channel of R513H murine COX-2 | | Descriptor: | (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vecchio, A.J, Malkowski, M.G. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The structural basis of endocannabinoid oxygenation by cyclooxygenase-2.
J.Biol.Chem., 286, 2011
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3PGH
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3POY
 | | Crystal Structure of the alpha-Neurexin-1 ectodomain, LNS 2-6 | | Descriptor: | Neurexin-1-alpha, beta-D-glucopyranose, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Miller, M.T, Mileni, M, Comoletti, D, Stevens, R.C, Harel, M, Taylor, P. | | Deposit date: | 2010-11-23 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | The crystal structure of the alpha-neurexin-1 extracellular region reveals a hinge point for mediating synaptic adhesion and function.
Structure, 19, 2011
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3Q7D
 | | Structure of (R)-naproxen bound to mCOX-2. | | Descriptor: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Duggan, K.C, Hermanson, D.J, Musee, J, Prusakiewicz, J.J, Scheib, J, Carter, B.D, Banerjee, S, Marnett, L.J. | | Deposit date: | 2011-01-04 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | (R)-Profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2.
Nat.Chem.Biol., 7, 2011
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3QCW
 | | Structure of neurexin 1 alpha (domains LNS1-LNS6), no splice inserts | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Neurexin-1-alpha | | Authors: | Rudenko, G. | | Deposit date: | 2011-01-17 | | Release date: | 2011-06-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The Structure of Neurexin 1 alpha Reveals Features Promoting a Role as Synaptic Organizer
Structure, 19, 2011
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3QH0
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3QMO
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3R05
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3RR3
 | | Structure of (R)-flurbiprofen bound to mCOX-2 | | Descriptor: | (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Duggan, K.C, Hermanson, D.J, Musee, J, Prusakiewicz, J.J, Scheib, J, Carter, B.D, Banerjee, S, Oates, J.A, Marnett, L.J. | | Deposit date: | 2011-04-28 | | Release date: | 2011-11-09 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.842 Å) | | Cite: | (R)-Profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2.
Nat.Chem.Biol., 7, 2011
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3SW2
 | | X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide | | Descriptor: | 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ... | | Authors: | Klei, H.E. | | Deposit date: | 2011-07-13 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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