5TIY
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![BU of 5tiy by Molmil](/molmil-images/mine/5tiy) | Schistosoma haematobium (Blood Fluke) Sulfotransferase/S-oxamniquine Complex | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase, {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol | Authors: | Taylor, A.B, Hart, P.J. | Deposit date: | 2016-10-03 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural and enzymatic insights into species-specific resistance to schistosome parasite drug therapy. J. Biol. Chem., 292, 2017
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5T3X
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![BU of 5t3x by Molmil](/molmil-images/mine/5t3x) | |
5C5I
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![BU of 5c5i by Molmil](/molmil-images/mine/5c5i) | Crystal structure of NADP-dependent dehydrogenase from Rhodobacter sphaeroides | Descriptor: | NADP-dependent dehydrogenase | Authors: | Kowiel, M, Gasiorowska, O.A, Shabalin, I.G, Handing, K.B, Porebski, P.J, Cymborowski, M, Al Obaidi, N.F, Bonanno, J, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2015-06-19 | Release date: | 2015-07-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of NADP-dependent dehydrogenase from Rhodobacter sphaeroides to be published
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5C7C
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![BU of 5c7c by Molmil](/molmil-images/mine/5c7c) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | Descriptor: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5TTF
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![BU of 5ttf by Molmil](/molmil-images/mine/5ttf) | Crystal structure of catalytic domain of G9a with MS012 | Descriptor: | CHLORIDE ION, Histone-lysine N-methyltransferase EHMT2, N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine, ... | Authors: | DONG, A, ZENG, H, LIU, J, XIONG, Y, BABAULT, N, JIN, J, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, WU, H, BROWN, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2016-11-03 | Release date: | 2016-12-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase. J. Med. Chem., 60, 2017
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5C0C
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![BU of 5c0c by Molmil](/molmil-images/mine/5c0c) | 1E6 TCR in complex with HLA-A02 carrying RQFGPDWIVA | Descriptor: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.974 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5C07
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![BU of 5c07 by Molmil](/molmil-images/mine/5c07) | 1E6 TCR in complex with HLA-A02 carrying YQFGPDFPIA | Descriptor: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5U9M
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![BU of 5u9m by Molmil](/molmil-images/mine/5u9m) | |
5C5H
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![BU of 5c5h by Molmil](/molmil-images/mine/5c5h) | R195K E. coli MenE with bound OSB-AMS | Descriptor: | 2-succinylbenzoate--CoA ligase, 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine, MAGNESIUM ION | Authors: | Matarlo, J.S, Shek, R, Rajashankar, K.R, Tonge, P.J, French, J.B. | Deposit date: | 2015-06-19 | Release date: | 2015-10-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | Mechanism of MenE Inhibition by Acyl-Adenylate Analogues and Discovery of Novel Antibacterial Agents. Biochemistry, 54, 2015
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5BZY
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![BU of 5bzy by Molmil](/molmil-images/mine/5bzy) | |
5C09
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![BU of 5c09 by Molmil](/molmil-images/mine/5c09) | HLA class I histocompatibility antigen | Descriptor: | 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, Beta-2-microglobulin, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.475 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5UG6
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![BU of 5ug6 by Molmil](/molmil-images/mine/5ug6) | Perforin C2 Domain - T431D | Descriptor: | IODIDE ION, Perforin-1 | Authors: | Law, R.H.P, Conroy, P.J, Voskoboinik, I, Whisstock, J.C. | Deposit date: | 2017-01-07 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Perforin proteostasis is regulated through its C2 domain: supra-physiological cell death mediated by T431D-perforin. Cell Death Differ., 25, 2018
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5C08
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![BU of 5c08 by Molmil](/molmil-images/mine/5c08) | 1E6 TCR in Complex with HLA-A0e carrying RQWGPDPAAV | Descriptor: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.332 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5C3H
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![BU of 5c3h by Molmil](/molmil-images/mine/5c3h) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | Descriptor: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C7A
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![BU of 5c7a by Molmil](/molmil-images/mine/5c7a) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | Descriptor: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5C0F
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![BU of 5c0f by Molmil](/molmil-images/mine/5c0f) | HLA-A02 carrying RQWGPDPAAV | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETIC ACID, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.463 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5C0B
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![BU of 5c0b by Molmil](/molmil-images/mine/5c0b) | 1E6 TCR in complex with HLA-A02 carrying RQFGPDFPTI | Descriptor: | 1,2-ETHANEDIOL, 1E6 TCR Alpha Chain, 1E6 TCR Beta Chain, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5TX2
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![BU of 5tx2 by Molmil](/molmil-images/mine/5tx2) | Miniature TGF-beta2 3-mutant monomer | Descriptor: | Transforming growth factor beta-2 | Authors: | Taylor, A.B, Kim, S.K, Hart, P.J, Hinck, A.P. | Deposit date: | 2016-11-15 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | An engineered transforming growth factor beta (TGF-beta ) monomer that functions as a dominant negative to block TGF-beta signaling. J. Biol. Chem., 292, 2017
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5C83
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![BU of 5c83 by Molmil](/molmil-images/mine/5c83) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | Descriptor: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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7YSS
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![BU of 7yss by Molmil](/molmil-images/mine/7yss) | |
5CFN
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![BU of 5cfn by Molmil](/molmil-images/mine/5cfn) | Crystal structure of anemone STING (Nematostella vectensis) in complex with 3',3' c-di-AMP, c[A(3',5')pA(3',5')p] | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, Stimulator of Interferon Genes | Authors: | Kranzusch, P.J, Wilson, S.C, Lee, A.S.Y, Berger, J.M, Doudna, J.A, Vance, R.E. | Deposit date: | 2015-07-08 | Release date: | 2015-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Ancient Origin of cGAS-STING Reveals Mechanism of Universal 2',3' cGAMP Signaling. Mol.Cell, 59, 2015
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5TPA
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![BU of 5tpa by Molmil](/molmil-images/mine/5tpa) | Structure of the human GluN1/GluN2A LBD in complex with compound 9 (GNE3500) | Descriptor: | (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile, GLUTAMIC ACID, GLYCINE, ... | Authors: | Wallweber, H.J.A, Lupardus, P.J. | Deposit date: | 2016-10-20 | Release date: | 2016-11-30 | Last modified: | 2017-02-01 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile. ACS Med Chem Lett, 8, 2017
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5C0I
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![BU of 5c0i by Molmil](/molmil-images/mine/5c0i) | HAL-A02 carrying RQFGPDFPTI | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CALCIUM ION, ... | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | Deposit date: | 2015-06-12 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity. J.Clin.Invest., 126, 2016
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5C84
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![BU of 5c84 by Molmil](/molmil-images/mine/5c84) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP. J.Med.Chem., 58, 2015
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5BYK
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![BU of 5byk by Molmil](/molmil-images/mine/5byk) | Schistosoma mansoni (Blood Fluke) Sulfotransferase/S-oxamniquine Complex | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, SODIUM ION, Sulfotransferase, ... | Authors: | Taylor, A.B, Cao, X, Holloway, S.P, Hart, P.J. | Deposit date: | 2015-06-10 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Structural and Functional Characterization of the Enantiomers of the Antischistosomal Drug Oxamniquine. Plos Negl Trop Dis, 9, 2015
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