4DI2
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![BU of 4di2 by Molmil](/molmil-images/mine/4di2) | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | Descriptor: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-01-30 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors. J.Med.Chem., 55, 2012
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4DCE
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![BU of 4dce by Molmil](/molmil-images/mine/4dce) | Crystal structure of human anaplastic lymphoma kinase in complex with a piperidine-carboxamide inhibitor | Descriptor: | (3S)-N-(4-methylbenzyl)-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: | 2012-01-17 | Release date: | 2012-02-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Rapid development of piperidine carboxamides as potent and selective anaplastic lymphoma kinase inhibitors. J.Med.Chem., 55, 2012
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4DK5
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![BU of 4dk5 by Molmil](/molmil-images/mine/4dk5) | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-02-03 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases. J.Med.Chem., 55, 2012
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4FJZ
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![BU of 4fjz by Molmil](/molmil-images/mine/4fjz) | Crystal structure of PI3K-gamma in complex with pyrrolo-pyridine inhibitor 63 | Descriptor: | 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine], Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-12 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors J.Med.Chem., 55, 2012
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4FJY
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![BU of 4fjy by Molmil](/molmil-images/mine/4fjy) | Crystal structure of PI3K-gamma in complex with quinoline-indoline inhibitor 24f | Descriptor: | 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-12 | Release date: | 2012-10-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors J.Med.Chem., 55, 2012
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4FLH
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![BU of 4flh by Molmil](/molmil-images/mine/4flh) | Crystal structure of human PI3K-gamma in complex with AMG511 | Descriptor: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2012-06-14 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511. J.Med.Chem., 55, 2012
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4FNW
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4FNZ
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![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
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4FOC
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![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
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4FNX
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4FOD
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![BU of 4fod by Molmil](/molmil-images/mine/4fod) | Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36 | Descriptor: | 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide, ALK tyrosine kinase receptor, GLYCEROL | 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 (2 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
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4FRK
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![BU of 4frk by Molmil](/molmil-images/mine/4frk) | Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a | Descriptor: | (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FNY
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![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
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4FRJ
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![BU of 4frj by Molmil](/molmil-images/mine/4frj) | Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l | Descriptor: | (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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4FOB
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![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
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4FRI
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![BU of 4fri by Molmil](/molmil-images/mine/4fri) | Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | Descriptor: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2012-06-26 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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1YHC
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![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
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1YH8
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![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
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2GO3
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![BU of 2go3 by Molmil](/molmil-images/mine/2go3) | Crystal structure of Aquifex aeolicus LpxC complexed with imidazole. | Descriptor: | CHLORIDE ION, GLYCEROL, IMIDAZOLE, ... | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | Deposit date: | 2006-04-12 | Release date: | 2006-07-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase Biochemistry, 45, 2006
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2GO4
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![BU of 2go4 by Molmil](/molmil-images/mine/2go4) | Crystal structure of Aquifex aeolicus LpxC complexed with TU-514 | Descriptor: | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL, CHLORIDE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | Deposit date: | 2006-04-12 | Release date: | 2006-07-04 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase Biochemistry, 45, 2006
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5IE1
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![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
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6PGP
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![BU of 6pgp by Molmil](/molmil-images/mine/6pgp) | |
1IHH
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![BU of 1ihh by Molmil](/molmil-images/mine/1ihh) | 2.4 ANGSTROM CRYSTAL STRUCTURE OF AN OXALIPLATIN 1,2-D(GPG) INTRASTRAND CROSS-LINK IN A DNA DODECAMER DUPLEX | Descriptor: | 1R,2R-DIAMINOCYCLOHEXANE, 5'-D(*CP*CP*TP*CP*TP*GP*GP*TP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*AP*CP*CP*AP*GP*AP*GP*G)-3', ... | Authors: | Spingler, B, Whittington, D.A, Lippard, S.J. | Deposit date: | 2001-04-19 | Release date: | 2001-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 2.4 A crystal structure of an oxaliplatin 1,2-d(GpG) intrastrand cross-link in a DNA dodecamer duplex. Inorg.Chem., 40, 2001
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3DA6
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![BU of 3da6 by Molmil](/molmil-images/mine/3da6) | Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine | Descriptor: | Mitogen-activated protein kinase 10, N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine | Authors: | Cee, V.J, Cheng, A.C, Romero, K, Bellon, S, Mohr, C, Whittington, D.A, Bready, J, Caenepeel, S, Coxon, A, Deak, H.L, Hodous, B.L, Kim, J.L, Lin, J, Nguyen, H, Olivieri, P.R, Patel, V.F, Wang, L, Hughes, P, Geuns-Meyer, S. | Deposit date: | 2008-05-28 | Release date: | 2009-01-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase Bioorg.Med.Chem.Lett., 19, 2009
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2O3Z
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![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
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