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1PXX
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BU of 1pxx by Molmil
CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
分子名称: 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, ...
著者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.
登録日2003-07-07
公開日2003-09-09
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
J.Biol.Chem., 278, 2003
4Z0L
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BU of 4z0l by Molmil
The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative
分子名称: (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, ...
著者Xu, S, Neumann, W, Banerjee, S, Hey-Hawkins, E, Marnett, L.J.
登録日2015-03-26
公開日2015-06-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献nido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2.
Chemmedchem, 11, 2016
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
分子名称: 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', ...
著者Eoff, R.L, Stafford, J.B, Szekely, J, Rizzo, C.J, Egli, M, Guengerich, F.P, Marnett, L.J.
登録日2008-09-26
公開日2009-06-16
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural and Functional Analysis of Sulfolobus Solfataricus Y-Family DNA Polymerase Dpo4-Catalyzed Bypass of the Malondialdehyde-Deoxyguanosine Adduct.
Biochemistry, 48, 2009
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
分子名称: 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', ...
著者Eoff, R.L, Stafford, J.B, Szekely, J, Rizzo, C.J, Egli, M, Guengerich, F.P, Marnett, L.J.
登録日2008-09-26
公開日2009-06-16
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural and Functional Analysis of Sulfolobus Solfataricus Y-Family DNA Polymerase Dpo4-Catalyzed Bypass of the Malondialdehyde-Deoxyguanosine Adduct.
Biochemistry, 48, 2009
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
分子名称: 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, ...
著者Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J.
登録日2019-11-26
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors.
Acs Med.Chem.Lett., 11, 2020
1CVU
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BU of 1cvu by Molmil
CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
分子名称: 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, ...
著者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.
登録日1999-08-24
公開日2000-05-16
最終更新日2021-11-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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
分子名称: 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, ...
著者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.
登録日1999-11-11
公開日2000-05-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
5W58
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Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor)
分子名称: (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, ...
著者Xu, S, Goodman, M.C, Banerjee, S, Piomelli, D, Marnett, L.J.
登録日2017-06-14
公開日2018-01-31
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.267 Å)
主引用文献Dual cyclooxygenase-fatty acid amide hydrolase inhibitor exploits novel binding interactions in the cyclooxygenase active site.
J. Biol. Chem., 293, 2018
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
分子名称: Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
著者Chen, M, Christianson, D.W, Marnett, L.J, Penning, T.M.
登録日2012-01-16
公開日2013-03-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.802 Å)
主引用文献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
4FM5
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BU of 4fm5 by Molmil
X-ray structure of des-methylflurbiprofen bound to murine COX-2
分子名称: (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, ...
著者Xu, S, Banerjee, S, Windsor, M.A, Marnett, L.J.
登録日2012-06-15
公開日2012-08-29
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Substrate-Selective Inhibition of Cyclooxygenase-2: Development and Evaluation of Achiral Profen Probes.
ACS Med Chem Lett, 3, 2012
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
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*DGP*DGP*DGP*DGP*DGP*DAP*DAP*DGP*DGP*DAP*DTP*DTP*DC)-3'), ...
著者Wang, Y, Saleh, S, Marnette, L.J, Egli, M, Stone, M.P.
登録日2007-09-10
公開日2008-07-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献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
分子名称: 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*DGP*DGP*DGP*DGP*DGP*DAP*DAP*DGP*DGP*DAP*DTP*DTP*DC)-3'), ...
著者Wang, Y, Saleh, S, Marnette, L.J, Egli, M, Stone, M.P.
登録日2007-09-10
公開日2008-07-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献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
分子名称: 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', ...
著者Wang, Y, Saleh, S, Marnette, L.J, Egli, M, Stone, M.P.
登録日2007-09-10
公開日2008-07-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Insertion of dNTPs opposite the 1,N2-propanodeoxyguanosine adduct by Sulfolobus solfataricus P2 DNA polymerase IV
Biochemistry, 47, 2008
1K29
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Solution Structure of a DNA Duplex Containing M1G Opposite a 2 Base Pair Deletion
分子名称: 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'
著者Schnetz-Boutaud, N.C, Saleh, S, Marnett, L.J, Stone, M.P.
登録日2001-09-26
公開日2002-01-16
最終更新日2022-02-23
実験手法SOLUTION NMR
主引用文献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
6BL3
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Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate
分子名称: 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J.
登録日2017-11-09
公開日2018-11-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.217 Å)
主引用文献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
6BL4
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Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate
分子名称: 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J.
登録日2017-11-09
公開日2018-11-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献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
4RRY
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BU of 4rry by Molmil
Crystal Structure of Apo Murine H90W Cyclooxygenase-2
分子名称: 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, ...
著者Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J.
登録日2014-11-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.429 Å)
主引用文献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
分子名称: (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, ...
著者Xu, S, Kudalkar, S.N, Banerjee, S, Makriyannis, A, Nikas, S.P, Marnett, L.J.
登録日2014-11-21
公開日2015-02-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献13-methylarachidonic Acid is a positive allosteric modulator of endocannabinoid oxygenation by cyclooxygenase.
J.Biol.Chem., 290, 2015
4RRX
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Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib
分子名称: 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, ...
著者Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J.
登録日2014-11-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献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
分子名称: 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, ...
著者Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J.
登録日2014-11-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.569 Å)
主引用文献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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Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, ...
著者Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J.
登録日2014-11-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.807 Å)
主引用文献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
分子名称: 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, ...
著者Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J.
登録日2014-11-06
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.569 Å)
主引用文献Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
1LAI
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Solution Structure of the B-DNA Duplex CGCGGTGTCCGCG.
分子名称: 5'-D(*CP*GP*CP*GP*GP*AP*CP*AP*CP*CP*GP*CP*G)-3', 5'-D(*CP*GP*CP*GP*GP*TP*GP*TP*CP*CP*GP*CP*G)-3'
著者Weisenseel, J.P, Reddy, G.R, Marnett, L.J, Stone, M.P.
登録日2002-03-28
公開日2002-04-17
最終更新日2022-02-23
実験手法SOLUTION NMR
主引用文献Structure of an oligodeoxynucleotide containing a 1,N(2)-propanodeoxyguanosine adduct positioned in a palindrome derived from the Salmonella typhimurium hisD3052 gene: Hoogsteen pairing at pH 5.2.
Chem.Res.Toxicol., 15, 2002
1LAQ
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Solution Structure of the B-DNA Duplex CGCGGTXTCCGCG (X=PdG) Containing the 1,N2-propanodeoxyguanosine Adduct with the Deoxyribose at C20 Opposite PdG in the C2' Endo Conformation.
分子名称: 5'-D(*CP*GP*CP*GP*GP*AP*(DNR)P*AP*CP*CP*GP*CP*G)-3', 5'-D(*CP*GP*CP*GP*GP*TP*(P)P*TP*CP*CP*GP*CP*G)-3'
著者Weisenseel, J.P, Reddy, G.R, Marnett, L.J, Stone, M.P.
登録日2002-03-29
公開日2002-04-17
最終更新日2022-02-23
実験手法SOLUTION NMR
主引用文献Structure of an oligodeoxynucleotide containing a 1,N(2)-propanodeoxyguanosine adduct positioned in a palindrome derived from the Salmonella typhimurium hisD3052 gene: Hoogsteen pairing at pH 5.2.
Chem.Res.Toxicol., 15, 2002
1LAS
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Solution Structure of the B-DNA Duplex CGCGGTXTCCGCG (X=PdG) Containing the 1,N2-propanodeoxyguanosine Adduct with the Deoxyribose at C20 Opposite PdG in the C3' Endo Conformation.
分子名称: 5'-D(*CP*GP*CP*GP*GP*AP*(DNR)P*AP*CP*CP*GP*CP*G)-3', 5'-D(*CP*GP*CP*GP*GP*TP*(P)P*TP*CP*CP*GP*CP*G)-3'
著者Weisenseel, J.P, Reddy, G.R, Marnett, L.J, Stone, M.P.
登録日2002-03-29
公開日2002-04-17
最終更新日2022-02-23
実験手法SOLUTION NMR
主引用文献Structure of an oligodeoxynucleotide containing a 1,N(2)-propanodeoxyguanosine adduct positioned in a palindrome derived from the Salmonella typhimurium hisD3052 gene: Hoogsteen pairing at pH 5.2.
Chem.Res.Toxicol., 15, 2002

 

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