6TOO
| Crystal structure of human BCL6 BTB domain in complex with compound 11a | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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3SC8
| Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide BMSG-SH-3 | Descriptor: | 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, Human telomeric repeat sequence, POTASSIUM ION | Authors: | Collie, G.W, Promontorio, R, Parkinson, G.N. | Deposit date: | 2011-06-07 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | Structural basis for telomeric g-quadruplex targeting by naphthalene diimide ligands. J.Am.Chem.Soc., 134, 2012
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3T5E
| Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide BMSG-SH-4 | Descriptor: | 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2H,7H)-tetrone, POTASSIUM ION, human telomeric DNA sequence | Authors: | Collie, G.W, Promontorio, R, Parkinson, G.N. | Deposit date: | 2011-07-27 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for telomeric g-quadruplex targeting by naphthalene diimide ligands. J.Am.Chem.Soc., 134, 2012
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7OXB
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5J0E
| Crystal structures of Pribnow box consensus promoter sequence (P32) | Descriptor: | Complementary sequence, Pribnow box consensus promoter sequence, ZINC ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2016-03-28 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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5EYQ
| Racemic crystal structures of Pribnow box consensus promoter sequence (Pnna) | Descriptor: | Complementary strand, Pribnow box template strand, SODIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Srivastava, S.C, Huc, I. | Deposit date: | 2015-11-25 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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5EZF
| Racemic crystal structures of Pribnow box consensus promoter sequence (Pbca) | Descriptor: | CALCIUM ION, Complementary strand, Pribnow box template strand | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Srivastava, S.C, Huc, I. | Deposit date: | 2015-11-26 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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5F26
| Crystal structures of Pribnow box consensus promoter sequence (P63) | Descriptor: | Complementary strand, Pribnow box consensus sequence strand | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Srivastava, S.C, Huc, I. | Deposit date: | 2015-12-01 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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5EWB
| Racemic crystal structures of Pribnow box consensus promoter sequence (P21/c) | Descriptor: | PRIBNOW BOX CONSENSUS SEQUENCE- NON-TEMPLATE STRAND, PRIBNOW BOX CONSENSUS SEQUENCE- TEMPLATE STRAND | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Srivastava, S.C, Huc, I. | Deposit date: | 2015-11-20 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.694 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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5ET9
| Racemic crystal structures of Pribnow box consensus promoter sequence (P21/n) | Descriptor: | BARIUM ION, Pribnow box consensus sequence- template strand, Pribnow box non-template strand | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Srivastava, S.C, Huc, I. | Deposit date: | 2015-11-17 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure elucidation of the Pribnow box consensus promoter sequence by racemic DNA crystallography. Nucleic Acids Res., 44, 2016
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6GN2
| Racemic crystal structure of A-DNA duplex formed from d(CCCGGG) in space group R3 | Descriptor: | DNA (5'-D(*CP*CP*CP*GP*GP*G)-3'), trimethylamine oxide | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2018-05-29 | Release date: | 2019-09-11 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Racemic crystal structures of A-DNA duplexes. Acta Crystallogr D Struct Biol, 78, 2022
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6GN3
| Racemic crystal structure of A-DNA duplex formed from d(CCCGGG) in space group P21/n | Descriptor: | CHLORIDE ION, COBALT (II) ION, DNA (5'-D(*CP*CP*CP*GP*GP*G)-3'), ... | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2018-05-29 | Release date: | 2019-09-11 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Racemic crystal structures of A-DNA duplexes. Acta Crystallogr D Struct Biol, 78, 2022
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6Z45
| CDK9-Cyclin-T1 complex bound by compound 24 | Descriptor: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclin-T1, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-05-22 | Release date: | 2020-12-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies. J.Med.Chem., 63, 2020
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4R45
| Racemic crystal structure of a bimolecular DNA G-quadruplex (P-1) | Descriptor: | 5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3', POTASSIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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4R4A
| Racemic crystal structure of a cobalt-bound B-DNA duplex | Descriptor: | 5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3', COBALT (II) ION, SPERMINE | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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4R49
| Racemic crystal structure of a calcium-bound B-DNA duplex | Descriptor: | 5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3', CALCIUM ION, SODIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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4R48
| Racemic crystal structure of a calcium-bound DNA four-way junction | Descriptor: | 5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3', CALCIUM ION, SODIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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4R4D
| Racemic crystal structure of a magnesium-bound B-DNA duplex | Descriptor: | 5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3', MAGNESIUM ION, SODIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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4R47
| Racemic crystal structure of a bimolecular DNA G-quadruplex (P21/n) | Descriptor: | 5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3', MAGNESIUM ION, POTASSIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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4R44
| Racemic crystal structure of a tetramolecular DNA G-quadruplex | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*T)-3', POTASSIUM ION, SODIUM ION | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | Deposit date: | 2014-08-19 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.695 Å) | Cite: | Racemic DNA crystallography. Angew.Chem.Int.Ed.Engl., 53, 2014
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7AY9
| Crystal structure of CK2 bound by compound 7 | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7AYA
| Crystal structure of CK2 bound by compound 9 | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | Authors: | Ferguson, A, Collie, G.W. | Deposit date: | 2020-11-11 | Release date: | 2021-11-24 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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