6ZDX
 
 | | RIFIN variable region bound to LILRB1 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Leukocyte immunoglobulin-like receptor subfamily B member 1, ... | | Authors: | Harrison, T.E, Higgins, M.K. | | Deposit date: | 2020-06-15 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for RIFIN-mediated activation of LILRB1 in malaria.
Nature, 587, 2020
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6ZYV
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8Q61
 | | Co-crystal structure of human AKT2 with compound 3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one, GLYCEROL, ... | | Authors: | Harrison, T, Barker, O. | | Deposit date: | 2023-08-10 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development.
Sci Rep, 12, 2022
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6F5H
 | | Crystal structure of USP7 in complex with a 4-hydroxypiperidine based inhibitor | | Descriptor: | 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, J, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H, Feutron-Burton, S, Rountree, J.S.S. | | Deposit date: | 2017-12-01 | | Release date: | 2018-04-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Identification and Structure-Guided Development of Pyrimidinone Based USP7 Inhibitors.
ACS Med Chem Lett, 9, 2018
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5N9R
 | | Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor | | Descriptor: | 7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, I, Arkoudis, E, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H. | | Deposit date: | 2017-02-27 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and characterization of highly potent and selective allosteric USP7 inhibitors.
Nat. Chem. Biol., 14, 2018
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5N9T
 | | Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor | | Descriptor: | 3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one, GLYCEROL, SULFATE ION, ... | | Authors: | Harrison, T, Gavory, G, O'Dowd, C, Helm, M, Flasz, J, Arkoudis, E, Dossang, A, Hughes, C, Cassidy, E, McClelland, K, Odrzywol, E, Page, N, Barker, O, Miel, H. | | Deposit date: | 2017-02-27 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and characterization of highly potent and selective allosteric USP7 inhibitors.
Nat. Chem. Biol., 14, 2018
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7LXP
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7LXQ
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1DJD
 | | 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
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1MXJ
 | | 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
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1QBY
 | | 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
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1DL4
 | | 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
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1I7V
 | | 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
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2KNK
 | | 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
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1HZ2
 | | 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
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1LUH
 | | 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
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2KNL
 | | 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
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1K5F
 | | 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
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1K5E
 | | 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
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2HLI
 | | Solution structure of Crotonaldehyde-Derived N2-[3-Oxo-1(S)-methyl-propyl]-dG DNA Adduct in the 5'-CpG-3' Sequence | | Descriptor: | DNA dodecamer, DNA dodecamer with S-crotonaldehyde adduct | | Authors: | Cho, Y.-J, Wang, H, Kozekov, I.D, Kurtz, A.J, Jacob, J, Voehler, M, Smith, J, Harris, T.M, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2006-07-07 | | Release date: | 2006-09-19 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Orientation of the Crotonaldehyde-Derived N(2)-[3-Oxo-1(S)-methyl-propyl]-dG DNA Adduct Hinders Interstrand Cross-Link Formation in the 5'-CpG-3' Sequence
Chem.Res.Toxicol., 19, 2006
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1U6N
 | | 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
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1IK4
 | | X-ray Structure of Methylglyoxal Synthase from E. coli Complexed with Phosphoglycolohydroxamic Acid | | Descriptor: | METHYLGLYOXAL SYNTHASE, PHOSPHOGLYCOLOHYDROXAMIC ACID | | Authors: | Marks, G.T, Harris, T.K, Massiah, M.A, Mildvan, A.S, Harrison, D.H.T. | | Deposit date: | 2001-05-02 | | Release date: | 2001-09-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic implications of methylglyoxal synthase complexed with phosphoglycolohydroxamic acid as observed by X-ray crystallography and NMR spectroscopy.
Biochemistry, 40, 2001
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1U6C
 | | 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
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1U6O
 | | 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
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1Q2W
 | | X-Ray Crystal Structure of the SARS Coronavirus Main Protease | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like protease | | Authors: | Bonanno, J.B, Fowler, R, Gupta, S, Hendle, J, Lorimer, D, Romero, R, Sauder, J.M, Wei, C.L, Liu, E.T, Burley, S.K, Harris, T. | | Deposit date: | 2003-07-26 | | Release date: | 2003-07-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Company Says It Mapped Part of SARS Virus
New York Times, 30 July, 2003
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