Author results

6BL4
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CRYSTAL COMPLEX OF CYCLOOXYGENASE-2 WITH INDOMETHACIN-ETHYLENEDIAMINE-DANSYL CONJUGATE
Descriptor:Prostaglandin G/H synthase 2, PROTOPORPHYRIN IX CONTAINING FE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Xu, S., Uddin, M.J., Banerjee, S., Marnett, L.J.
Deposit date:2017-11-09
Release date:2018-11-14
Last modified:2019-06-12
Method:X-RAY DIFFRACTION (2.22 Å)
Cite: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
6BL3
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CRYSTAL COMPLEX OF CYCLOOXYGENASE-2 WITH INDOMETHACIN-BUTYLDIAMINE-DANSYL CONJUGATE
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Xu, S., Uddin, M.J., Banerjee, S., Marnett, L.J.
Deposit date:2017-11-09
Release date:2018-11-14
Last modified:2019-06-12
Method:X-RAY DIFFRACTION (2.217 Å)
Cite: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
6BJE
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CRYSTAL STRUCTURE OF LYSOPHOSPHOLIPASE A2 CONJUGATED WITH PHENYLMETHYLSULFONYL FLUORIDE
Descriptor:Acyl-protein thioesterase 2, phenylmethanesulfonic acid
Authors:Xu, S.
Deposit date:2017-11-06
Release date:2018-11-14
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Lysophospholipases cooperate to mediate lipid homeostasis and lysophospholipid signaling.
J. Lipid Res., 60, 2019
5W58
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CRYSTAL COMPLEX OF CYCLOOXYGENASE-2: (S)-ARN-2508 (A DUAL COX AND FAAH INHIBITOR)
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ...
Authors:Xu, S., Goodman, M.C., Banerjee, S., Piomelli, D., Marnett, L.J.
Deposit date:2017-06-14
Release date:2018-01-31
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2.267 Å)
Cite:Dual cyclooxygenase-fatty acid amide hydrolase inhibitor exploits novel binding interactions in the cyclooxygenase active site.
J. Biol. Chem., 293, 2018
4Z0L
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THE MURINE CYCLOOXYGENASE-2 COMPLEXED WITH A NIDO-DICARBABORATE-CONTAINING INDOMETHACIN DERIVATIVE
Descriptor:Prostaglandin G/H synthase 2, PROTOPORPHYRIN IX CONTAINING FE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Xu, S., Neumann, W., Banerjee, S., Hey-Hawkins, E., Marnett, L.J.
Deposit date:2015-03-26
Release date:2015-06-10
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:nido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2.
Chemmedchem, 11, 2016
4RUT
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CRYSTAL STRUCTURE OF MURINE CYCLOOXYGENASE-2 WITH 13-METHYL-ARACHIDONIC ACID
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING CO, ...
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:2015-04-15
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
4RS0
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CRYSTAL STRUCTURE OF MURINE H90W CYCLOOXYGENASE-2 COMPLEXED WITH S-IBUPROFEN
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ...
Authors:Xu, S., Blobaum, A.L., Banerjee, S., Marnett, L.J.
Deposit date:2014-11-06
Release date:2015-04-08
Last modified:2015-06-03
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
4RRZ
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CRYSTAL STRUCTURE OF APO MURINE H90W CYCLOOXYGENASE-2 COMPLEXED WITH LUMIRACOXIB
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
Authors:Xu, S., Blobaum, A.L., Banerjee, S., Marnett, L.J.
Deposit date:2014-11-06
Release date:2015-04-08
Last modified:2015-06-03
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
4RRY
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CRYSTAL STRUCTURE OF APO MURINE H90W CYCLOOXYGENASE-2
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE
Authors:Xu, S., Blobaum, A.L., Banerjee, S., Marnett, L.J.
Deposit date:2014-11-06
Release date:2015-04-08
Last modified:2015-06-03
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
4RRX
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CRYSTAL STRUCTURE OF APO MURINE V89W CYCLOOXYGENASE-2 COMPLEXED WITH LUMIRACOXIB
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ...
Authors:Xu, S., Blobaum, A.L., Banerjee, S., Marnett, L.J.
Deposit date:2014-11-06
Release date:2015-04-08
Last modified:2015-06-03
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
4RRW
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CRYSTAL STRUCTURE OF APO MURINE CYCLOOXYGENASE-2
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
Authors:Xu, S., Blobaum, A.L., Banerjee, S., Marnett, L.J.
Deposit date:2014-11-06
Release date:2015-04-08
Last modified:2015-06-03
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
4OTY
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CRYSTAL STRUCTURE OF LUMIRACOXIB BOUND TO THE APO-MOUSE-CYCLOOXYGENASE-2
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid, ...
Authors:Xu, S., Windsor, M.A., Banerjee, S., Marnett, L.J.
Deposit date:2014-02-14
Release date:2014-02-26
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
4OTJ
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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:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Xu, S., Uddin, M.J., Banerjee, S., Marnett, L.J.
Deposit date:2014-02-13
Release date:2015-04-08
Last modified:2017-02-15
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Antitumor Activity of Cytotoxic Cyclooxygenase-2 Inhibitors.
Acs Chem.Biol., 11, 2016
4O1Z
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CRYSTAL STRUCTURE OF OVINE CYCLOOXYGENASE-1 COMPLEX WITH MELOXICAM
Descriptor:Prostaglandin G/H synthase 1, PROTOPORPHYRIN IX CONTAINING FE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Xu, S., Hermanson, D.J., Banerjee, S., Ghebreselasie, K., Clayton, G.M., Garavito, R.M., Marnett, L.J.
Deposit date:2013-12-16
Release date:2014-01-22
Last modified:2014-05-14
Method:X-RAY DIFFRACTION (2.4 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
4M11
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CRYSTAL STRUCTURE OF MURINE CYCLOOXYGENASE-2 COMPLEX WITH MELOXICAM
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Xu, S., Banerjee, S., Hermanson, D.J., Marnett, L.J.
Deposit date:2013-08-02
Release date:2014-01-22
Last modified:2014-05-14
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
4M10
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CRYSTAL STRUCTURE OF MURINE CYCLOOXYGENASE-2 COMPLEX WITH ISOXICAM
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
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:2014-05-14
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
4FM5
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X-RAY STRUCTURE OF DES-METHYLFLURBIPROFEN BOUND TO MURINE COX-2
Descriptor:Prostaglandin G/H synthase 2, B-OCTYLGLUCOSIDE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Xu, S., Banerjee, S., Windsor, M.A., Marnett, L.J.
Deposit date:2012-06-15
Release date:2012-08-29
Last modified:2012-12-19
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.
ACS Med Chem Lett, 3, 2012
4DBW
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 (AKR1C3) IN COMPLEX WITH NADP+ AND 2'-DESMETHYL-INDOMETHACIN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
Authors:Chen, M., Christianson, D.W., Marnett, L.J., Penning, T.M.
Deposit date:2012-01-16
Release date:2013-03-06
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:Development of potent and selective indomethacin analogues for the inhibition of AKR1C3 (Type 5 17 beta-hydroxysteroid dehydrogenase/prostaglandin F synthase) in castrate-resistant prostate cancer.
J.Med.Chem., 56, 2013
3RR3
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STRUCTURE OF (R)-FLURBIPROFEN BOUND TO MCOX-2
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, 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:2012-03-21
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
3RDE
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PORCINE LEUKOCYTE 12-LIPOXYGENASE
Descriptor:Arachidonate 12-lipoxygenase, 12S-type, POTASSIUM ION, ...
Authors:Funk, M.O., Xu, S., Marnett, L.J., Mueser, T.C.
Deposit date:2011-04-01
Release date:2012-04-18
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (1.892 Å)
Cite:Crystal structure of 12-lipoxygenase catalytic-domain-inhibitor complex identifies a substrate-binding channel for catalysis.
Structure, 20, 2012
3Q7D
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STRUCTURE OF (R)-NAPROXEN BOUND TO MCOX-2.
Descriptor:Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
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:2012-03-28
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
3NTB
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STRUCTURE OF 6-METHYLTHIO NAPROXEN ANALOG BOUND TO MCOX-2.
Descriptor:Prostaglandin-endoperoxide synthase 2, PROTOPORPHYRIN IX CONTAINING FE, N-ACETYL-D-GLUCOSAMINE, ...
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:2017-11-08
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
3NT1
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HIGH RESOLUTION STRUCTURE OF NAPROXEN:COX-2 COMPLEX.
Descriptor:Prostaglandin-endoperoxide synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ...
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:2017-11-08
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
2V4R
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NON-PRODUCTIVE COMPLEX OF THE Y-FAMILY DNA POLYMERASE DPO4 WITH DGTP SKIPPING THE M1DG ADDUCT TO PAIR WITH THE NEXT TEMPLATE CYTOSINE
Descriptor:DNA POLYMERASE IV, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*C)-3', 5'-D(*TP*CP*AP*CP*M1GP*GP*AP*AP*TP*CP*CP *TP*TP*CP*CP*CP*CP*C)-3', ...
Authors:Eoff, R.L., Stafford, J.B., Szekely, J., Rizzo, C.J., Egli, M., Guengerich, F.P., Marnett, L.J.
Deposit date:2008-09-26
Release date:2009-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural and Functional Analysis of Sulfolobus Solfataricus Y-Family DNA Polymerase Dpo4-Catalyzed Bypass of the Malondialdehyde-Deoxyguanosine Adduct.
Biochemistry, 48, 2009
2V4Q
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POST-INSERTION COMPLEX OF THE Y-FAMILY DNA POLYMERASE DPO4 WITH M1DG CONTAINING TEMPLATE DNA
Descriptor:DNA POLYMERASE IV, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP *TP*TP*CP*C)-3', 5'-D(*TP*CP*AP*C M1GP*GP*AP*AP*TP*CP*CP *TP*TP*CP*CP*CP*CP*C)-3', ...
Authors:Eoff, R.L., Stafford, J.B., Szekely, J., Rizzo, C.J., Egli, M., Guengerich, F.P., Marnett, L.J.
Deposit date:2008-09-26
Release date:2009-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural and Functional Analysis of Sulfolobus Solfataricus Y-Family DNA Polymerase Dpo4-Catalyzed Bypass of the Malondialdehyde-Deoxyguanosine Adduct.
Biochemistry, 48, 2009
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