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6V3R
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BU of 6v3r by Molmil
Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline, ...
Authors:Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J.
Deposit date:2019-11-26
Release date:2020-02-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors.
Acs Med.Chem.Lett., 11, 2020
1DDX
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BU of 1ddx by Molmil
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
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-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC 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:1999-11-11
Release date:2000-05-16
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
4Z0L
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BU of 4z0l by Molmil
The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative
Descriptor: (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, ...
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:2023-09-27
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:nido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2.
Chemmedchem, 11, 2016
1CVU
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BU of 1cvu by Molmil
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
2R8I
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BU of 2r8i by Molmil
Selectivity of Nucleoside Triphosphate Incorporation Opposite 1,N2-Propanodeoxyguanosine (PdG) by the Sulfolobus solfataricus DNA Polymerase Dpo4 Polymerase
Descriptor: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*DGP*DGP*DGP*DGP*DGP*DAP*DAP*DGP*DGP*DAP*DTP*DTP*DC)-3'), ...
Authors:Wang, Y, Saleh, S, Marnette, L.J, Egli, M, Stone, M.P.
Deposit date:2007-09-10
Release date:2008-07-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Insertion of dNTPs opposite the 1,N2-propanodeoxyguanosine adduct by Sulfolobus solfataricus P2 DNA polymerase IV
Biochemistry, 47, 2008
2R8H
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BU of 2r8h by Molmil
Selectivity of Nucleoside Triphosphate Incorporation Opposite 1,N2-Propanodeoxyguanosine (PdG) by the Sulfolobus solfataricus DNA Polymerase Dpo4 Polymerase
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*DGP*DGP*DGP*DGP*DGP*DAP*DAP*DGP*DGP*DAP*DTP*DTP*DC)-3'), ...
Authors:Wang, Y, Saleh, S, Marnette, L.J, Egli, M, Stone, M.P.
Deposit date:2007-09-10
Release date:2008-07-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Insertion of dNTPs opposite the 1,N2-propanodeoxyguanosine adduct by Sulfolobus solfataricus P2 DNA polymerase IV
Biochemistry, 47, 2008
2R8G
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BU of 2r8g by Molmil
Selectivity of Nucleoside Triphosphate Incorporation Opposite 1,N2-Propanodeoxyguanosine (PdG) by the Sulfolobus solfataricus DNA Polymerase Dpo4 Polymerase
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 5'-D(*DGP*DGP*DGP*DGP*DGP*DAP*DAP*DGP*DGP*DAP*DTP*DTP*DT)-3', 5'-D(*DTP*DCP*DAP*DCP*(P)P*DGP*DAP*DAP*DAP*DTP*DCP*DCP*DTP*DTP*DCP*DCP*DCP*DCP*DC)-3', ...
Authors:Wang, Y, Saleh, S, Marnette, L.J, Egli, M, Stone, M.P.
Deposit date:2007-09-10
Release date:2008-07-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Insertion of dNTPs opposite the 1,N2-propanodeoxyguanosine adduct by Sulfolobus solfataricus P2 DNA polymerase IV
Biochemistry, 47, 2008
4OTJ
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BU of 4otj by Molmil
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
4O1Z
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BU of 4o1z by Molmil
Crystal Structure of Ovine Cyclooxygenase-1 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, 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:2024-10-30
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
4OTY
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BU of 4oty by Molmil
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
2V4R
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BU of 2v4r by Molmil
Non-productive complex of the Y-family DNA polymerase Dpo4 with dGTP skipping the M1dG adduct to pair with the next template cytosine
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 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:2023-12-13
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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BU of 2v4q by Molmil
Post-insertion complex of the Y-family DNA polymerase Dpo4 with M1dG containing template DNA
Descriptor: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 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:2023-12-13
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
4RRY
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BU of 4rry by Molmil
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
4RUT
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BU of 4rut by Molmil
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
4RRX
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BU of 4rrx by Molmil
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
4RRW
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BU of 4rrw by Molmil
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
4RS0
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BU of 4rs0 by Molmil
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
4RRZ
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BU of 4rrz by Molmil
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
1PXX
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BU of 1pxx by Molmil
CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor: 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC 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, Rowlinson, S.W, Prusakiewicz, J.J, Pawlitz, J.L, Kozak, K.R, Kalgutkar, A.S, Stallings, W.C, Marnett, L.J, Kurumbail, R.G.
Deposit date:2003-07-07
Release date:2003-09-09
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
J.Biol.Chem., 278, 2003
4DBW
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BU of 4dbw by Molmil
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:2023-09-13
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
5W58
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BU of 5w58 by Molmil
Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor)
Descriptor: (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, ...
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:2023-10-04
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
4FM5
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BU of 4fm5 by Molmil
X-ray structure of des-methylflurbiprofen bound to murine COX-2
Descriptor: (2-fluorobiphenyl-4-yl)acetic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Xu, S, Banerjee, S, Windsor, M.A, Marnett, L.J.
Deposit date:2012-06-15
Release date:2012-08-29
Last modified:2023-09-13
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
1K29
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BU of 1k29 by Molmil
Solution Structure of a DNA Duplex Containing M1G Opposite a 2 Base Pair Deletion
Descriptor: 5'-D(*AP*TP*CP*GP*CP*(M1G)P*CP*GP*GP*CP*AP*TP*G)-3', 5'-D(*CP*AP*TP*GP*CP*CP*GP*CP*GP*AP*T)-3'
Authors:Schnetz-Boutaud, N.C, Saleh, S, Marnett, L.J, Stone, M.P.
Deposit date:2001-09-26
Release date:2002-01-16
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The exocyclic 1,N2-deoxyguanosine pyrimidopurinone M1G is a chemically stable DNA adduct when placed opposite a two-base deletion in the (CpG)3 frameshift hotspot of the Salmonella typhimurium hisD3052 gene.
Biochemistry, 40, 2001
3NT1
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BU of 3nt1 by Molmil
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
3NTB
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BU of 3ntb by Molmil
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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