4F1S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4f1s by Molmil](/molmil-images/mine/4f1s) | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | Descriptor: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-05-07 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold. Bioorg.Med.Chem.Lett., 22, 2012
|
|
1FZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fz1 by Molmil](/molmil-images/mine/1fz1) | METHANE MONOOXYGENASE HYDROXYLASE, FORM III OXIDIZED | Descriptor: | CALCIUM ION, FE (III) ION, FORMIC ACID, ... | Authors: | Whittington, D.A, Lippard, S.J. | Deposit date: | 2000-10-03 | Release date: | 2001-02-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site. J.Am.Chem.Soc., 123, 2001
|
|
1FZ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fz5 by Molmil](/molmil-images/mine/1fz5) | |
1FZ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fz3 by Molmil](/molmil-images/mine/1fz3) | |
1FZ4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fz4 by Molmil](/molmil-images/mine/1fz4) | |
3U6J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3u6j by Molmil](/molmil-images/mine/3u6j) | Crystal structure of the VEGFR2 kinase domain in complex with a pyrazolone inhibitor | Descriptor: | N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide, Vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Long, A, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2011-10-12 | Release date: | 2012-02-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives. J.Med.Chem., 55, 2012
|
|
4FOB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fob by Molmil](/molmil-images/mine/4fob) | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1 | Descriptor: | ALK tyrosine kinase receptor, N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-06-20 | Release date: | 2012-07-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer. J.Med.Chem., 55, 2012
|
|
4FOC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4foc by Molmil](/molmil-images/mine/4foc) | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2 | Descriptor: | ALK tyrosine kinase receptor, methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-06-20 | Release date: | 2012-07-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Discovery and Optimization of a Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (ALK) Inhibitors with Potential Utility for the Treatment of Cancer. J.Med.Chem., 55, 2012
|
|
1JCZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jcz by Molmil](/molmil-images/mine/1jcz) | CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CARBONIC ANHYDRASE XII | Descriptor: | ACETIC ACID, CARBONIC ANHYDRASE XII, ZINC ION | Authors: | Whittington, D.A, Waheed, A, Ulmasov, B, Shah, G.N, Grubb, J.H, Sly, W.S, Christianson, D.W. | Deposit date: | 2001-06-11 | Release date: | 2001-08-17 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells. Proc.Natl.Acad.Sci.USA, 98, 2001
|
|
1JD0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jd0 by Molmil](/molmil-images/mine/1jd0) | CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN CARBONIC ANHYDRASE XII COMPLEXED WITH ACETAZOLAMIDE | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CARBONIC ANHYDRASE XII, ZINC ION | Authors: | Whittington, D.A, Waheed, A, Ulmasov, B, Shah, G.N, Grubb, J.H, Sly, W.S, Christianson, D.W. | Deposit date: | 2001-06-11 | Release date: | 2001-08-17 | Last modified: | 2011-11-16 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the dimeric extracellular domain of human carbonic anhydrase XII, a bitopic membrane protein overexpressed in certain cancer tumor cells. Proc.Natl.Acad.Sci.USA, 98, 2001
|
|
1FZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fz0 by Molmil](/molmil-images/mine/1fz0) | |
1FYZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fyz by Molmil](/molmil-images/mine/1fyz) | METHANE MONOOXYGENASE HYDROXYLASE, FORM II REDUCED BY SOAKING | Descriptor: | CALCIUM ION, FE (II) ION, METHANE MONOOXYGENASE COMPONENT A, ... | Authors: | Whittington, D.A, Lippard, S.J. | Deposit date: | 2000-10-03 | Release date: | 2001-02-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site. J.Am.Chem.Soc., 123, 2001
|
|
4DEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4deh by Molmil](/molmil-images/mine/4deh) | Crystal structure of c-Met in complex with triazolopyridinone inhibitor 3 | Descriptor: | 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Bellon, S.F, Long, A.M. | Deposit date: | 2012-01-20 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4FNW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fnw by Molmil](/molmil-images/mine/4fnw) | |
4DEI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dei by Molmil](/molmil-images/mine/4dei) | Crystal structure of c-Met in complex with triazolopyridinone inhibitor 24 | Descriptor: | 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-01-20 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4DEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4deg by Molmil](/molmil-images/mine/4deg) | Crystal structure of c-Met in complex with triazolopyridazine inhibitor 2 | Descriptor: | 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine, Hepatocyte growth factor receptor | Authors: | Whittington, D.A, Bellon, S.F, Long, A.M. | Deposit date: | 2012-01-20 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of a potent and selective triazolopyridinone series of c-Met inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|
4FNZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fnz by Molmil](/molmil-images/mine/4fnz) | Crystal structure of human anaplastic lymphoma kinase in complex with piperidine-carboxamide inhibitor 2 | Descriptor: | (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide, ALK tyrosine kinase receptor | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-06-20 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The R1275Q Neuroblastoma Mutant and Certain ATP-competitive Inhibitors Stabilize Alternative Activation Loop Conformations of Anaplastic Lymphoma Kinase. J.Biol.Chem., 287, 2012
|
|
4FNX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fnx by Molmil](/molmil-images/mine/4fnx) | |
4FNY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fny by Molmil](/molmil-images/mine/4fny) | Crystal structure of the R1275Q anaplastic lymphoma kinase catalytic domain in complex with a benzoxazole inhibitor | Descriptor: | ALK tyrosine kinase receptor, N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine | Authors: | Whittington, D.A, Epstein, L.F, Chen, H. | Deposit date: | 2012-06-20 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The R1275Q Neuroblastoma Mutant and Certain ATP-competitive Inhibitors Stabilize Alternative Activation Loop Conformations of Anaplastic Lymphoma Kinase. J.Biol.Chem., 287, 2012
|
|
6PGP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pgp by Molmil](/molmil-images/mine/6pgp) | |
7LUS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lus by Molmil](/molmil-images/mine/7lus) | IgG2 Fc Charge Pair Mutation version 1 (CPMv1) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin heavy constant gamma 2 | Authors: | Sudom, A, Whittington, D, Garces, F, Wang, Z. | Deposit date: | 2021-02-23 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Next generation Fc scaffold for multispecific antibodies. Iscience, 24, 2021
|
|
1YHC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1yhc by Molmil](/molmil-images/mine/1yhc) | Crystal structure of Aquifex aeolicus LpxC deacetylase complexed with cacodylate | Descriptor: | CACODYLATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Hernick, M, Gennadios, H.A, Whittington, D.A, Rusche, K.M, Christianson, D.W, Fierke, C.A. | Deposit date: | 2005-01-07 | Release date: | 2005-02-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine Deacetylase Functions through a General Acid-Base Catalyst Pair Mechanism J.Biol.Chem., 280, 2005
|
|
1YH8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1yh8 by Molmil](/molmil-images/mine/1yh8) | Crystal structure of Aquifex aeolicus LpxC deacetylase complexed with palmitate | Descriptor: | CHLORIDE ION, PALMITOLEIC ACID, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | Authors: | Hernick, M, Gennadios, H.A, Whittington, D.A, Rusche, K.M, Christianson, D.W, Fierke, C.A. | Deposit date: | 2005-01-07 | Release date: | 2005-02-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine Deacetylase Functions through a General Acid-Base Catalyst Pair Mechanism J.Biol.Chem., 280, 2005
|
|
2O3Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2o3z by Molmil](/molmil-images/mine/2o3z) | X-ray crystal structure of LpxC complexed with 3-heptyloxybenzoate | Descriptor: | 3-(heptyloxy)benzoic acid, CHLORIDE ION, SULFATE ION, ... | Authors: | Gennadios, H.A, Whittington, D.A, Christianson, D.W. | Deposit date: | 2006-12-02 | Release date: | 2007-02-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC. Bioorg.Med.Chem., 15, 2007
|
|
5IE1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ie1 by Molmil](/molmil-images/mine/5ie1) | Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | Descriptor: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | Deposit date: | 2016-02-24 | Release date: | 2016-03-30 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
|
|