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1U6N
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BU of 1u6n by Molmil
Solution Structure of an Oligodeoxynucleotide Containing a Butadiene Derived N1 b-Hydroxyalkyl Adduct on Deoxyinosine in the Human N-ras Codon 61 Sequence
Descriptor: 5'-D(*CP*GP*GP*AP*CP*(2BD)P*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3'
Authors:Scholdberg, T.A, Merritt, W.K, Dean, S.M, Kowalcyzk, A, Harris, T.M, Harris, C.M, Lloyd, R.S, Stone, M.P.
Deposit date:2004-07-30
Release date:2004-08-10
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure of an Oligodeoxynucleotide Containing a Butadiene Oxide-Derived N1 Beta-Hydroxyalkyl Deoxyinosine Adduct in the Human N-ras Codon 61 Sequence.
Biochemistry, 44, 2005
1U6O
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Mispairing of a Site-Specific Major Groove (2S,3S)-N6-(2,3,4-Trihydroxybutyl)-2-deoxyadenosyl DNA Adduct of Butadiene Diol Epoxide with Deoxyguanosine: Formation of a dA(anti)dG(anti) Pairing Interaction
Descriptor: 5'-D(*CP*GP*GP*AP*CP*(2BU)P*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*GP*GP*TP*CP*CP*G)-3'
Authors:Scholdberg, T.A, Nechev, L.N, Merritt, W.K, Harris, T.M, Harris, C.M, Lloyd, R.S, Stone, M.P.
Deposit date:2004-07-30
Release date:2004-08-10
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Mispairing of a Site Specific Major Groove (2S,3S)-N6-(2,3,4-Trihydroxybutyl)-2'-deoxyadenosyl DNA Adduct of Butadiene Diol Epoxide with Deoxyguanosine: Formation of a dA(anti)dG(anti) Pairing Interaction.
CHEM.RES.TOXICOL., 18, 2005
1U6C
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The NMR-derived solution structure of the (2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide
Descriptor: (2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide
Authors:Scholdberg, T.A, Nechev, L.N, Merritt, W.K, Harris, T.M, Harris, C.M, Lloyd, R.S, Stone, M.P.
Deposit date:2004-07-29
Release date:2004-08-17
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structure of a site specific major groove (2S,3S)-N6-(2,3,4-trihydroxybutyl)-2'-deoxyadenosyl DNA adduct of butadiene diol epoxide.
Chem.Res.Toxicol., 17, 2004
1K5E
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BU of 1k5e by Molmil
Solution Structure of R-styrene Adduct in the Ras61 Sequence
Descriptor: 5'-D(*CP*GP*GP*AP*CP*(ABR)P*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3'
Authors:Hennard, C, Finneman, J, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:2001-10-10
Release date:2002-01-23
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The nonmutagenic (R)- and (S)-beta-(N(6)-adenyl)styrene oxide adducts are oriented in the major groove and show little perturbation to DNA structure.
Biochemistry, 40, 2001
1K5F
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SOLUTION STRUCTURE OF THE S-STYRENE ADDUCT IN THE RAS61 SEQUENCE
Descriptor: 5'-D(*CP*GP*GP*AP*CP*(ABS)P*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3'
Authors:Hennard, C, Finneman, J, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:2001-10-10
Release date:2002-01-23
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:The nonmutagenic (R)- and (S)-beta-(N(6)-adenyl)styrene oxide adducts are oriented in the major groove and show little perturbation to DNA structure.
Biochemistry, 40, 2001
1DJD
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BU of 1djd by Molmil
THE SOLUTION STRUCTURE OF A NON-BAY REGION 11R-BENZ[A]ANTHRACENE OXIDE ADDUCT AT THE N6 POSITION OF ADENINE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING THE HUMAN N-RAS CODON 61 SEQUENCE
Descriptor: 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL, DNA(5'-D(*CT*GT*GT*AT*CT*AT*AT*GT*AT*AT*G)-3'), DNA(5'-D(*CT*TT*TT*CT*TT*TT*GT*TT*CT*CT*G)-3')
Authors:Li, Z, Kim, H.Y, Tamura, P.J, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:1999-12-02
Release date:1999-12-16
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Role of a polycyclic aromatic hydrocarbon bay region ring in modulating DNA adduct structure: the non-bay region (8S,9R,10S, 11R)-N(6)-[11-(8,9,10,11-tetrahydro-8,9, 10-trihydroxybenz[a]anthracenyl)]-2' -deoxyadenosyl adduct in codon 61 of the human N-ras protooncogene
Biochemistry, 38, 1999
1DL4
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THE SOLUTION STRUCTURE OF A BAY-REGION 1S-BENZ[A]ANTHRACENE OXIDE ADDUCT AT THE N6 POSITION OF ADENINE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING THE HUMAN N-RAS CODON 61 SEQUENCE
Descriptor: 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL, DNA (5'-D(*CP*GP*GP*AP*CP*(BZA)AP*AP*GP*AP*AP*G)-3'), DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')
Authors:Li, Z, Kim, H.-Y, Tamura, P.J, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:1999-12-08
Release date:2000-01-12
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Intercalation of the (1S,2R,3S,4R)-N6-[1-(1,2,3,4-tetrahydro-2,3, 4-trihydroxybenz[a]anthracenyl)]-2'-deoxyadenosyl adduct in an oligodeoxynucleotide containing the human N-ras codon 61 sequence.
Biochemistry, 38, 1999
1QBY
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THE SOLUTION STRUCTURE OF A BAY-REGION 1R-BENZ[A]ANTHRACENE OXIDE ADDUCT AT THE N6 POSITION OF ADENINE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING THE HUMAN N-RAS CODON 61 SEQUENCE
Descriptor: 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL, 5'-D(*CP*GP*GP*AP*CP*(BZA)AP*AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP* G)-3'
Authors:Li, Z, Mao, H, Kim, H.-Y, Tamura, P.J, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:1999-04-27
Release date:1999-05-06
Last modified:2022-03-02
Method:SOLUTION NMR
Cite:Intercalation of the (-)-(1R,2S,3R, 4S)-N6-[1-benz[a]anthracenyl]-2'-deoxyadenosyl adduct in an oligodeoxynucleotide containing the human N-ras codon 61 sequence.
Biochemistry, 38, 1999
1I7V
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BU of 1i7v by Molmil
THE SOLUTION STRUCTURE OF A BAY REGION 1R-BENZ[A]ANTHRACENE OXIDE ADDUCT AT THE N6 POSITION OF ADENINE OF AN OLIGODEOXYNUCLEOTIDE CONTAINING THE HUMAN N-RAS CODON 61 SEQUENCE
Descriptor: 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL, 5'-D(*CP*GP*GP*AP*CP*AP*(BZA)AP*GP*AP*AP*G)-3', 5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3'
Authors:Li, Z, Tamura, P.J, Wilkinson, A.S, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:2001-03-10
Release date:2001-03-28
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Intercalation of the (1R,2S,3R,4S)-N6-[1-(1,2,3,4-tetrahydro-2,3,4-trihydroxybenz[a]anthracenyl)]-2'-deoxyadenosyl adduct in the N-ras codon 61 sequence: DNA sequence effects
Biochemistry, 40, 2001
2KNK
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Structure of the trimethylene N2-dG:N2-dG interstrand cross-link in 5'-CpG-3' sequence context
Descriptor: DNA (5'-D(*AP*GP*GP*CP*GP*CP*CP*T)-3'), PROPANE
Authors:Huang, H, Dooley, P.A, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:2009-08-26
Release date:2009-09-29
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Differential base stacking interactions induced by trimethylene interstrand DNA cross-links in the 5'-CpG-3' and 5'-GpC-3' sequence contexts.
Chem.Res.Toxicol., 22, 2009
1HZ2
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BU of 1hz2 by Molmil
SOLUTION NMR STRUCTURE OF SELF-COMPLEMENTARY DUPLEX 5'-D(AGGCG*CCT)2 CONTAINING A TRIMETHYLENE CROSSLINK AT THE N2 POSITION OF G*. MODEL OF A MALONDIALDEHYDE CROSSLINK
Descriptor: DNA (5'-D(*AP*GP*GP*CP*GP*CP*CP*T)-3'), PROPANE
Authors:Dooley, P.A, Tsarouhtsis, D, Korbel, G.A, Nechev, L.V, Shearer, J, Zegar, I.S, Harris, C.M, Stone, M.P, Harris, T.M.
Deposit date:2001-01-23
Release date:2001-02-07
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structural studies of an oligodeoxynucleotide containing a trimethylene interstrand cross-link in a 5'-(CpG) motif: model of a malondialdehyde cross-link.
J.Am.Chem.Soc., 123, 2001
2KNL
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BU of 2knl by Molmil
Structure of the trimethylene N2-dG:N2-dG interstrand cross-link in the 5'-GpC-3' sequence context
Descriptor: DNA (5'-D(*TP*CP*CP*GP*CP*GP*GP*A)-3'), PROPANE
Authors:Huang, H, Dooley, P.A, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:2009-08-26
Release date:2009-09-29
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Differential base stacking interactions induced by trimethylene interstrand DNA cross-links in the 5'-CpG-3' and 5'-GpC-3' sequence contexts.
Chem.Res.Toxicol., 22, 2009
1LUH
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BU of 1luh by Molmil
SOLUTION NMR STRUCTURE OF SELF-COMPLIMENTARY DUPLEX 5'-D(TCCG*CGGA)2 CONTAINING A TRIMETHYLENE CROSSLINK AT THE N2 POSITION OF G*
Descriptor: 5'-D(*TP*CP*CP*(TME)GP*CP*GP*GP*A)-3', PROPANE
Authors:Dooley, P.D, Zhang, M, Korbel, G.A, Nechev, L.V, Harris, C.M, Stone, M.P, Harris, T.M.
Deposit date:2002-05-22
Release date:2003-02-11
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:NMR Determination of the Conformation of a Trimethylene Interstrand Cross-Link in an Oligodeoxynucleotide Duplex Containing a 5'-d(GpC) Motif
J.AM.CHEM.SOC., 125, 2003
1MXJ
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BU of 1mxj by Molmil
NMR solution structure of benz[a]anthracene-dG in ras codon 12,2; GGCAGXTGGTG
Descriptor: 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL, 5'-D(*CP*AP*CP*CP*AP*CP*CP*TP*GP*CP*C)-3', 5'-D(*GP*GP*CP*AP*GP*GP*TP*GP*GP*TP*G)-3'
Authors:Kim, H.-Y.H, Wilkinson, A.S, Harris, C.M, Harris, T.M, Stone, M.P.
Deposit date:2002-10-02
Release date:2003-03-11
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Minor Groove Orientation for the (1S,2R,3S,4R)-N2-[1-(1,2,3,4-tetrahydro-2,3,4-trihydroxy-benz[a]anthracenyl)]-2'-deoxyguanosyl Adduct in the N-ras Codon 12 sequence
Biochemistry, 42, 2003
5EUE
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S1P Lyase Bacterial Surrogate bound to N-(2-((4-methoxy-2,5-dimethylbenzyl)amino)-1-phenylethyl)-5-methylisoxazole-3-carboxamide
Descriptor: PHOSPHATE ION, Putative sphingosine-1-phosphate lyase, ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide
Authors:Argiriadi, M.A, Banach, D, Radziejewska, E, Marchie, S, DiMauro, J, Dinges, J, Dominguez, E, Hutchins, C, Judge, R.A, Queeney, K, Wallace, G, Harris, C.M.
Deposit date:2015-11-18
Release date:2016-03-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
5EUD
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S1P Lyase Bacterial Surrogate bound to N-(1-(4-(3-hydroxyprop-1-yn-1-yl)phenyl)-2-((4-methoxy-2,5-dimethylbenzyl)amino)ethyl)-5-methylisoxazole-3-carboxamide
Descriptor: PHOSPHATE ION, Putative sphingosine-1-phosphate lyase, ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
Authors:Argiriadi, M.A, Banach, D, Radziejewska, E, Marchie, S, DiMauro, J, Dinges, J, Dominguez, E, Hutchins, C, Judge, R.A, Queeney, K, Wallace, G, Harris, C.M.
Deposit date:2015-11-18
Release date:2016-03-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Creation of a S1P Lyase bacterial surrogate for structure-based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
6E9L
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Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor
Descriptor: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, PKI peptide, cAMP-dependent protein kinase catalytic subunit alpha
Authors:Judge, R.A, Hobson, A.D.
Deposit date:2018-08-01
Release date:2018-11-14
Last modified:2019-01-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
6ED6
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BU of 6ed6 by Molmil
Crystal structure of Rock2 with a pyridinylbenzamide based inhibitor
Descriptor: N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 2
Authors:Judge, R.A, Hobson, A.D.
Deposit date:2018-08-08
Release date:2018-11-14
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
1AP1
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BU of 1ap1 by Molmil
THE SOLUTION NMR STRUCTURE OF AN S-STYRENE OXIDE ADDUCT AT THE N2 POSITION OF GUANINE OF AN 11 BASE-PAIR OLIGONUCLEOTIDE SEQUENCE CODING FOR AMINO ACIDS 11-13 OF THE PRODUCT OF THE N-RAS PROTOONCOGENE, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA (5'-D(*CP*AP*CP*CP*AP*CP*CP*TP*GP*CP*C)-3'), DNA (5'-D(*GP*GP*CP*AP*GSSP*GP*TP*GP*GP*TP*G)-3')
Authors:Setayesh, F.R, Stone, M.P.
Deposit date:1997-07-22
Release date:1998-07-22
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Styrene oxide adducts in an oligodeoxynucleotide containing the human N-ras codon 12: minor groove structures of the R(12,1)- and S(12,1)-alpha-(N2-guanyl) stereoisomers determined by 1H nuclear magnetic resonance.
Chem.Res.Toxicol., 11, 1998
1AGO
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BU of 1ago by Molmil
THE SOLUTION NMR STRUCTURE OF AN (S)-A-(N6-ADENYL)-STYRENE OXIDE-RAS61 OLIGODEOXYNUCLEOTIDE MODIFIED AT THE THIRD POSITION OF THE CODON 61 REGION, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA (5'-D(*CP*GP*GP*AP*CP*AP*YP*GP*AP*AP*G)-3'), DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')
Authors:Feng, B, Stone, M.P.
Deposit date:1997-03-25
Release date:1997-08-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Major groove (S)-alpha-(N6-adenyl)styrene oxide adducts in an oligodeoxynucleotide containing the human N-ras codon 61 sequence: conformations of the S(61,2) and S(61,3) sequence isomers from 1H NMR.
Biochemistry, 35, 1996
1AGU
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THE SOLUTION NMR STRUCTURE OF THE C10R ADDUCT OF BENZO[A]PYRENE-DIOL-EPOXIDE AT THE N6 POSITION OF ADENINE OF AN 11 BASE-PAIR OLIGONUCLEOTIDE SEQUENCE CODING FOR AMINO ACIDS 60-62 OF THE PRODUCT OF THE N-RAS PROTOONCOGENE, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA (5'-D(*CP*GP*GP*AP*CP*EP*AP*GP*AP*AP*G)-3'), DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')
Authors:Zegar, I.S, Stone, M.P.
Deposit date:1997-03-25
Release date:1997-08-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Adduction of the human N-ras codon 61 sequence with (-)-(7S,8R,9R,10S)-7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a] pyrene: structural refinement of the intercalated SRSR(61,2) (-)-(7S,8R,9S,1 0R)-N6-[10-(7,8,9,10- tetrahydrobenzo[a]pyrenyl)]-2'-deoxyadenosyl adduct from 1H NMR
Biochemistry, 35, 1996
1AF1
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THE SOLUTION NMR STRUCTURE OF AN R-STYRENE OXIDE ADDUCT AT THE N2 POSITION OF GUANINE OF AN 11 BASE-PAIR OLIGONUCLEOTIDE SEQUENCE CODING FOR AMINO ACIDS 11-13 OF THE PRODUCT OF THE N-RAS PROTOONCOGENE, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA (5'-D(*CP*AP*CP*CP*AP*CP*CP*TP*GP*CP*C)-3'), DNA (5'-D(*GP*GP*CP*AP*GP*GSRP*TP*GP*GP*TP*G)-3')
Authors:Zegar, I.S, Stone, M.P.
Deposit date:1997-03-20
Release date:1997-08-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Styrene oxide adducts in an oligodeoxynucleotide containing the human N-ras codon 12 sequence: structural refinement of the minor groove R(12,2)- and S(12,2)-alpha-(N2-guanyl) stereoisomers from 1H NMR.
Biochemistry, 35, 1996
1AGZ
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THE SOLUTION NMR STRUCTURE OF AN (R)-A-(N6-ADENYL)-STYRENE OXIDE-RAS61 OLIGODEOXYNUCLEOTIDE MODIFIED AT THE THIRD POSITION OF THE CODON 61 REGION, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA (5'-D(*CP*GP*GP*AP*CP*AP*RP*GP*AP*AP*G)-3'), DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')
Authors:Feng, B, Stone, M.P.
Deposit date:1997-03-26
Release date:1997-08-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Major groove (R)-alpha-(N6-adenyl)styrene oxide adducts in an oligodeoxynucleotide containing the human N-ras codon 61 sequence: conformations of the R(61,2) and R(61,3) sequence isomers from 1H NMR.
Biochemistry, 34, 1995
4QPS
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Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol-5-yl]-acrylamide
Descriptor: N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide, Tyrosine-protein kinase JAK3
Authors:Argiriadi, M.A, Goedken, E.R.
Deposit date:2014-06-24
Release date:2015-01-14
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Tricyclic Covalent Inhibitors Selectively Target Jak3 through an Active Site Thiol.
J.Biol.Chem., 290, 2015
1AGK
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THE SOLUTION NMR STRUCTURE OF AN (R)-A-(N6-ADENYL)-STYRENE OXIDE-RAS61 OLIGODEOXYNUCLEOTIDE MODIFIED AT THE SECOND POSITION OF THE CODON 61 REGION, MINIMIZED AVERAGE STRUCTURE
Descriptor: DNA (5'-D(*CP*GP*GP*AP*CP*RP*AP*GP*AP*AP*G)-3'), DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')
Authors:Feng, B, Stone, M.P.
Deposit date:1997-03-25
Release date:1997-08-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Major groove (R)-alpha-(N6-adenyl)styrene oxide adducts in an oligodeoxynucleotide containing the human N-ras codon 61 sequence: conformations of the R(61,2) and R(61,3) sequence isomers from 1H NMR.
Biochemistry, 34, 1995

 

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