5V19
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5W49
| The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor | Descriptor: | (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone, 1,2-ETHANEDIOL, Adenosylhomocysteinase, ... | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | Deposit date: | 2017-06-09 | Release date: | 2017-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry. Biochem. Biophys. Res. Commun., 491, 2017
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5W4B
| The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | Deposit date: | 2017-06-09 | Release date: | 2017-06-28 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry. Biochem. Biophys. Res. Commun., 491, 2017
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3F7Z
| X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor | Descriptor: | 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole, Glycogen synthase kinase-3 beta | Authors: | Mol, C.D, Dougan, D.R. | Deposit date: | 2008-11-10 | Release date: | 2009-03-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta. Bioorg.Med.Chem., 17, 2009
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3F88
| glycogen synthase Kinase 3beta inhibitor complex | Descriptor: | 3-methylbenzonitrile, 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione, Glycogen synthase kinase-3 beta | Authors: | Mol, C.D, Dougan, D.R. | Deposit date: | 2008-11-11 | Release date: | 2009-03-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta. Bioorg.Med.Chem., 17, 2009
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1EFD
| PERIPLASMIC FERRIC SIDEROPHORE BINDING PROTEIN FHUD COMPLEXED WITH GALLICHROME | Descriptor: | FERRICHROME-BINDING PERIPLASMIC PROTEIN, GALLICHROME | Authors: | Clarke, T.E, Ku, S.-Y, Dougan, D.R, Vogel, H.J, Tari, L.W. | Deposit date: | 2000-02-07 | Release date: | 2000-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The structure of the ferric siderophore binding protein FhuD complexed with gallichrome. Nat.Struct.Biol., 7, 2000
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4HY0
| Crystal structure of XIAP BIR3 with T3256336 | Descriptor: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Snell, G.S, Dougan, D.R. | Deposit date: | 2012-11-12 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic. J.Med.Chem., 56, 2013
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4MTI
| Crystal structure of cIAP1 BIR3 bound to T3258042 | Descriptor: | (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Snell, G.P, Dougan, D.R. | Deposit date: | 2013-09-19 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells. Bioorg.Med.Chem., 21, 2013
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4MU7
| Crystal structure of cIAP1 BIR3 bound to T3450325 | Descriptor: | (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Snell, G.P, Dougan, D.R. | Deposit date: | 2013-09-20 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Design, synthesis, and biological activities of novel hexahydropyrazino[1,2-a]indole derivatives as potent inhibitors of apoptosis (IAP) proteins antagonists with improved membrane permeability across MDR1 expressing cells. Bioorg.Med.Chem., 21, 2013
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1T69
| Crystal Structure of human HDAC8 complexed with SAHA | Descriptor: | Histone deacetylase 8, OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE, ZINC ION | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | Deposit date: | 2004-05-05 | Release date: | 2004-07-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases Structure, 12, 2004
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1T46
| STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog, PHOSPHATE ION | Authors: | Mol, C.D, Dougan, D.R, Schneider, T.R, Skene, R.J, Kraus, M.L, Scheibe, D.N, Snell, G.P, Zou, H, Sang, B.C, Wilson, K.P. | Deposit date: | 2004-04-28 | Release date: | 2004-06-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase. J.Biol.Chem., 279, 2004
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1T67
| Crystal Structure of Human HDAC8 complexed with MS-344 | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, Histone deacetylase 8, SODIUM ION, ... | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | Deposit date: | 2004-05-05 | Release date: | 2004-07-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases Structure, 12, 2004
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1T45
| STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE | Descriptor: | Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog | Authors: | Mol, C.D, Dougan, D.R, Schneider, T.R, Skene, R.J, Kraus, M.L, Scheibe, D.N, Snell, G.P, Zou, H, Sang, B.C, Wilson, K.P. | Deposit date: | 2004-04-28 | Release date: | 2004-06-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase. J.Biol.Chem., 279, 2004
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1T64
| Crystal Structure of human HDAC8 complexed with Trichostatin A | Descriptor: | CALCIUM ION, Histone deacetylase 8, SODIUM ION, ... | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | Deposit date: | 2004-05-05 | Release date: | 2004-07-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases Structure, 12, 2004
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1VKG
| Crystal Structure of Human HDAC8 complexed with CRA-19156 | Descriptor: | 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE, Histone deacetylase 8, SODIUM ION, ... | Authors: | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | Deposit date: | 2004-05-13 | Release date: | 2004-07-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases Structure, 12, 2004
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1XVY
| Crystal Structure of iron-free Serratia marcescens SfuA | Descriptor: | CITRIC ACID, sfuA | Authors: | Shouldice, S.R, McRee, D.E, Dougan, D.R, Tari, L.W, Schryvers, A.B. | Deposit date: | 2004-10-28 | Release date: | 2004-12-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Novel Anion-independent Iron Coordination by Members of a Third Class of Bacterial Periplasmic Ferric Ion-binding Proteins J.Biol.Chem., 280, 2005
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1XVX
| Crystal Structure of iron-loaded Yersinia enterocolitica YfuA | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, FE (III) ION, ... | Authors: | Shouldice, S.R, McRee, D.E, Dougan, D.R, Tari, L.W, Schryvers, A.B. | Deposit date: | 2004-10-28 | Release date: | 2004-12-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Novel Anion-independent Iron Coordination by Members of a Third Class of Bacterial Periplasmic Ferric Ion-binding Proteins J.Biol.Chem., 280, 2005
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1NNF
| Crystal Structure Analysis of Haemophlius Influenzae Ferric-ion Binding Protein H9Q Mutant Form | Descriptor: | FE (III) ION, Iron-utilization periplasmic protein, {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID | Authors: | Shouldice, S.R, Dougan, D.R, Skene, R.J, Tari, L.W, McRee, D.E, Yu, R.-H, Schryvers, A.B. | Deposit date: | 2003-01-13 | Release date: | 2003-04-01 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | High Resolution Structure of an Alternate Form of the Ferric ion Binding Protein from Haemophilus influenzae J.Biol.Chem., 278, 2003
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1P3D
| Crystal Structure of UDP-N-acetylmuramic acid:L-alanine ligase (MurC) in Complex with UMA and ANP. | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, UDP-N-acetylmuramate--alanine ligase, ... | Authors: | Mol, C.D, Brooun, A, Dougan, D.R, Hilgers, M.T, Tari, L.W, Wijnands, R.A, Knuth, M.W, McRee, D.E, Swanson, R.V. | Deposit date: | 2003-04-17 | Release date: | 2003-07-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae. J.Bacteriol., 185, 2003
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1P31
| Crystal Structure of UDP-N-acetylmuramic acid:L-alanine Ligase (MurC) from Haemophilus influenzae | Descriptor: | MAGNESIUM ION, UDP-N-acetylmuramate--alanine ligase, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID | Authors: | Mol, C.D, Brooun, A, Dougan, D.R, Hilgers, M.T, Tari, L.W, Wijnands, R.A, Knuth, M.W, McRee, D.E, Swanson, R.V. | Deposit date: | 2003-04-16 | Release date: | 2003-07-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structures of Active Fully Assembled Substrate- and Product-Bound Complexes of UDP-N-Acetylmuramic Acid:L-Alanine Ligase (MurC) from Haemophilus influenzae. J.Bacteriol., 185, 2003
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1Q35
| Crystal Structure of Pasteurella haemolytica Apo Ferric ion-Binding Protein A | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, iron binding protein FbpA | Authors: | Shouldice, S.R, Dougan, D.R, Skene, R.J, Snell, G, Scheibe, D, Williams, P.A, Kirby, S, McRee, D.E, Schryvers, A.B, Tari, L.W. | Deposit date: | 2003-07-28 | Release date: | 2003-11-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal structure of Pasteurella haemolytica ferric ion-binding protein A reveals a novel class of bacterial iron-binding proteins J.Biol.Chem., 278, 2003
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1QVS
| Crystal Structure of Haemophilus influenzae H9A mutant Holo Ferric ion-Binding Protein A | Descriptor: | FE (III) ION, Iron-utilization periplasmic protein, PHOSPHATE ION | Authors: | Shouldice, S.R, Skene, R.J, Dougan, D.R, McRee, D.E, Tari, L.W, Schryvers, A.B. | Deposit date: | 2003-08-28 | Release date: | 2003-11-04 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Presence of ferric hydroxide clusters in mutants of Haemophilus influenzae ferric ion-binding protein A Biochemistry, 42, 2003
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1QW0
| Crystal Structure of Haemophilus influenzae N175L mutant Holo Ferric ion-Binding Protein A | Descriptor: | FE (III) ION, Iron-utilization periplasmic protein, PHOSPHATE ION | Authors: | Shouldice, S.R, Skene, R.J, Dougan, D.R, McRee, D.E, Tari, L.W, Schryvers, A.B. | Deposit date: | 2003-08-29 | Release date: | 2003-11-04 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Presence of ferric hydroxide clusters in mutants of Haemophilus influenzae ferric ion-binding protein A Biochemistry, 42, 2003
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1RQI
| Active Conformation of Farnesyl Pyrophosphate Synthase Bound to Isopentyl Pyrophosphate and Dimethylallyl S-Thiolodiphosphate | Descriptor: | DIMETHYLALLYL S-THIOLODIPHOSPHATE, DIPHOSPHATE, Geranyltranstransferase, ... | Authors: | Hosfield, D.J, Zhang, Y, Dougan, D.R, Brooun, A, Tari, L.W, Swanson, R.V, Finn, J. | Deposit date: | 2003-12-05 | Release date: | 2004-03-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis J.Biol.Chem., 279, 2004
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1RQJ
| Active Conformation of Farnesyl Pyrophosphate Synthase Bound to Isopentyl Pyrophosphate and Risedronate | Descriptor: | 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Geranyltranstransferase, ... | Authors: | Hosfield, D.J, Zhang, Y, Dougan, D.R, Brooun, A, Tari, L.W, Swanson, R.V, Finn, J. | Deposit date: | 2003-12-05 | Release date: | 2004-03-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for bisphosphonate-mediated inhibition of isoprenoid biosynthesis J.Biol.Chem., 279, 2004
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