4EDZ
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![BU of 4edz by Molmil](/molmil-images/mine/4edz) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-27 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
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4EE0
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![BU of 4ee0 by Molmil](/molmil-images/mine/4ee0) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, Hematopoietic prostaglandin D synthase, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-28 | Release date: | 2012-07-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
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4EC0
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![BU of 4ec0 by Molmil](/molmil-images/mine/4ec0) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-26 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
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4EDY
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![BU of 4edy by Molmil](/molmil-images/mine/4edy) | Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I, Kiefer, J.R. | Deposit date: | 2012-03-27 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters. Bioorg.Med.Chem.Lett., 22, 2012
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6RZY
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![BU of 6rzy by Molmil](/molmil-images/mine/6rzy) | |
6S02
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![BU of 6s02 by Molmil](/molmil-images/mine/6s02) | |
3LCO
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![BU of 3lco by Molmil](/molmil-images/mine/3lco) | Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R | Descriptor: | 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine, Macrophage colony-stimulating factor 1 receptor | Authors: | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | Deposit date: | 2010-01-11 | Release date: | 2010-09-15 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode. Bioorg.Med.Chem.Lett., 20, 2010
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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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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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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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5C7D
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![BU of 5c7d by Molmil](/molmil-images/mine/5c7d) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | Descriptor: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-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 (2.25 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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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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5C0L
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![BU of 5c0l by Molmil](/molmil-images/mine/5c0l) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | Descriptor: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, 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: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 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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5C3K
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![BU of 5c3k by Molmil](/molmil-images/mine/5c3k) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, 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 (2.02 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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5C7B
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![BU of 5c7b by Molmil](/molmil-images/mine/5c7b) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | Descriptor: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-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: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.68 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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5C0K
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![BU of 5c0k by Molmil](/molmil-images/mine/5c0k) | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | Descriptor: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | 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: | 2015-06-12 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 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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3JW1
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![BU of 3jw1 by Molmil](/molmil-images/mine/3jw1) | Crystal Structure of Bovine Pancreatic Ribonuclease Complexed with Uridine-5'-monophosphate at 1.60 A Resolution | Descriptor: | Ribonuclease pancreatic, URIDINE-5'-MONOPHOSPHATE | Authors: | Larson, S.B, Day, J.S, Nguyen, C, Cudney, R, Mcpherson, A, Center for High-Throughput Structural Biology (CHTSB) | Deposit date: | 2009-09-17 | Release date: | 2009-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of bovine pancreatic ribonuclease complexed with uridine 5'-monophosphate at 1.60 A resolution. Acta Crystallogr.,Sect.F, 66, 2010
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5Z6O
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![BU of 5z6o by Molmil](/molmil-images/mine/5z6o) | Crystal structure of Penicillium cyclopium protease | Descriptor: | CALCIUM ION, phenylmethanesulfonic acid, protease | Authors: | Ko, T.-P, Koszelak, S, Ng, J, Day, J, Greenwood, A, McPherson, A. | Deposit date: | 2018-01-24 | Release date: | 2018-02-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The crystallographic structure of the subtilisin protease from Penicillium cyclopium. Biochemistry, 36, 1997
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3KXO
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![BU of 3kxo by Molmil](/molmil-images/mine/3kxo) | An orally active inhibitor bound at the active site of HPGDS | Descriptor: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide, GLUTATHIONE, Glutathione-requiring prostaglandin D synthase, ... | Authors: | Kiefer, J.R, Day, J.E, Thorarensen, A. | Deposit date: | 2009-12-03 | Release date: | 2010-09-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase TO BE PUBLISHED
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3LCD
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![BU of 3lcd by Molmil](/molmil-images/mine/3lcd) | Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R | Descriptor: | Macrophage colony-stimulating factor 1 receptor, N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine, SULFATE ION | Authors: | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | Deposit date: | 2010-01-10 | Release date: | 2010-03-02 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode Bioorg.Med.Chem.Lett., 20, 2010
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3L2L
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![BU of 3l2l by Molmil](/molmil-images/mine/3l2l) | X-ray Crystallographic Analysis of Pig Pancreatic Alpha-Amylase with Limit Dextrin and Oligosaccharide | Descriptor: | CALCIUM ION, CHLORIDE ION, Pancreatic alpha-amylase, ... | Authors: | Larson, S.B, Day, J.S, McPherson, A. | Deposit date: | 2009-12-15 | Release date: | 2010-04-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | X-ray crystallographic analyses of pig pancreatic alpha-amylase with limit dextrin, oligosaccharide, and alpha-cyclodextrin. Biochemistry, 49, 2010
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3L2M
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![BU of 3l2m by Molmil](/molmil-images/mine/3l2m) | X-ray Crystallographic Analysis of Pig Pancreatic Alpha-Amylase with Alpha-cyclodextrin | Descriptor: | CALCIUM ION, CHLORIDE ION, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), ... | Authors: | Larson, S.B, Day, J.S, McPherson, A. | Deposit date: | 2009-12-15 | Release date: | 2010-04-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | X-ray crystallographic analyses of pig pancreatic alpha-amylase with limit dextrin, oligosaccharide, and alpha-cyclodextrin. Biochemistry, 49, 2010
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4NIA
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![BU of 4nia by Molmil](/molmil-images/mine/4nia) | Satellite Tobacco Mosaic Virus Refined at room temperature to 1.8 A Resolution using NCS Restraints | Descriptor: | Coat protein, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Larson, S.B, Day, J.S, McPherson, A. | Deposit date: | 2013-11-05 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Satellite tobacco mosaic virus refined to 1.4 angstrom resolution. Acta Crystallogr.,Sect.D, 70, 2014
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4OQ8
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![BU of 4oq8 by Molmil](/molmil-images/mine/4oq8) | Satellite Tobacco Mosaic Virus Refined to 1.4 A Resolution using icosahedral constraints | Descriptor: | Coat protein, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Larson, S.B, Day, J.S, McPherson, A. | Deposit date: | 2014-02-07 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Satellite tobacco mosaic virus refined to 1.4 angstrom resolution. Acta Crystallogr.,Sect.D, 70, 2014
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