6BDN
 
 | | Crystal structure of human TAO3 kinase binding ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Aleshin, A.E, Bankton, L.A, Pinkerton, A, Courtneidge, S.A, Liddington, R.C. | | Deposit date: | 2017-10-23 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of human TAO3 kinase binding ADP
To Be Published
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5AC1
 | | Sheep aldehyde dehydrogenase 1A1 with duocarmycin analog inhibitor | | Descriptor: | 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one, MAGNESIUM ION, RETINAL DEHYDROGENASE 1, ... | | Authors: | Koch, M.F, Harteis, S, Blank, I.D, Pestel, G, Tietze, L.F, Ochsenfeld, C, Schneider, S, Sieber, S.A. | | Deposit date: | 2015-08-11 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4B9U
 | | Structure of the high fidelity DNA polymerase I with an oxidative formamidopyrimidine-dG DNA lesion -dA basepair in the post-insertion site. | | Descriptor: | 5'-D(*CP*AP*AP*FOXP*CP*GP*AP*GP*TP*CP*AP*GP*GP*CP*TP)-3', 5'-D(*GP*CP*CP*TP*GP*AP*CP*TP*CP*GP*AP)-3', DNA POLYMERASE, ... | | Authors: | Gehrke, T.H, Lischke, U, Arnold, S, Schneider, S, Carell, T. | | Deposit date: | 2012-09-06 | | Release date: | 2013-04-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions.
Nat.Chem.Biol., 9, 2013
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4Z3W
 | | Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with 1,5 Dienoyl-CoA | | Descriptor: | 1,5 Dienoyl-CoA, Benzoyl-CoA reductase, putative, ... | | Authors: | Weinert, T, Kung, J, Weidenweber, S, Huwiler, S, Boll, M, Ermler, U. | | Deposit date: | 2015-04-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.208 Å) | | Cite: | Structural basis of enzymatic benzene ring reduction.
Nat.Chem.Biol., 11, 2015
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4Z40
 | | Active site complex BamBC of Benzoyl Coenzyme A reductase as isolated | | Descriptor: | Benzoyl-CoA reductase, putative, IRON/SULFUR CLUSTER, ... | | Authors: | Weinert, T, Kung, J.W, Weidenweber, S, Huwiler, S.G, Boll, M, Ermler, U. | | Deposit date: | 2015-04-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis of enzymatic benzene ring reduction.
Nat.Chem.Biol., 11, 2015
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4Z3Z
 | | Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with Zinc | | Descriptor: | Benzoyl-CoA reductase, putative, IRON/SULFUR CLUSTER, ... | | Authors: | Weinert, T, Kung, J.W, Weidenweber, S, Huwiler, S.G, Boll, M, Ermler, U. | | Deposit date: | 2015-04-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.666 Å) | | Cite: | Structural basis of enzymatic benzene ring reduction.
Nat.Chem.Biol., 11, 2015
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4Z3Y
 | | Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with Benzoyl-CoA | | Descriptor: | Benzoyl-CoA reductase, putative, IRON/SULFUR CLUSTER, ... | | Authors: | Weinert, T, Kung, J.W, Weidenweber, S, Huwiler, S.G, Boll, M, Ermler, U. | | Deposit date: | 2015-04-01 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.359 Å) | | Cite: | Structural basis of enzymatic benzene ring reduction.
Nat.Chem.Biol., 11, 2015
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5L9W
 | | Crystal structure of the Apc core complex | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, Acetophenone carboxylase alpha subunit, ... | | Authors: | Warkentin, E, Weidenweber, S, Ermler, U. | | Deposit date: | 2016-06-11 | | Release date: | 2017-01-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the acetophenone carboxylase core complex: prototype of a new class of ATP-dependent carboxylases/hydrolases.
Sci Rep, 7, 2017
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4C5N
 | | Structure of the pyridoxal kinase from Staphylococcus aureus in complex with AMP-PCP and pyridoxal | | Descriptor: | 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE, 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Nodwell, M, Alte, F, Sieber, S.A, Schneider, S. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage.
J.Am.Chem.Soc., 136, 2014
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5AC2
 | | human aldehyde dehydrogenase 1A1 with duocarmycin analog | | Descriptor: | 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one, RETINAL DEHYDROGENASE 1, YTTERBIUM (III) ION, ... | | Authors: | Koch, M.F, Harteis, S, Blank, I.D, Pestel, G, Tietze, L.F, Ochsenfeld, C, Schneider, S, Sieber, S.A. | | Deposit date: | 2015-08-11 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Angew.Chem.Int.Ed.Engl., 54, 2015
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5ABM
 | | Sheep aldehyde dehydrogenase 1A1 | | Descriptor: | MAGNESIUM ION, RETINAL DEHYDROGENASE 1, [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate | | Authors: | Koch, M.F, Harteis, S, Blank, I.D, Pestel, G, Tietze, L.F, Ochsenfeld, C, Schneider, S, Sieber, S.A. | | Deposit date: | 2015-08-07 | | Release date: | 2015-09-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4C5M
 | | Structure of the pyridoxal kinase from Staphylococcus aureus in complex with AMP-PCP | | Descriptor: | PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, PHOSPHOMETHYLPYRIMIDINE KINASE, SULFATE ION | | Authors: | Nodwell, M, Alte, F, Sieber, S.A, Schneider, S. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage.
J.Am.Chem.Soc., 136, 2014
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4Z3X
 | | Active site complex BamBC of Benzoyl Coenzyme A reductase in complex with 1-Monoenoyl-CoA | | Descriptor: | 1,5 Dienoyl-CoA, Benzoyl-CoA reductase, putative, ... | | Authors: | Weinert, T, Kung, J.W, Weidenweber, S, Huwiler, S.G, Boll, M, Ermler, U. | | Deposit date: | 2015-04-01 | | Release date: | 2015-06-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis of enzymatic benzene ring reduction.
Nat.Chem.Biol., 11, 2015
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5A3D
 | | Structural insights into the recognition of cisplatin and AAF-dG lesions by Rad14 (XPA) | | Descriptor: | 5'-D(*DG 5IUP*GP*A 5IUP*GP*AP*CP*G 5IUP*AP*GP*AP*DGP*AP)-3', 5'-D(*DTP*CP*TP*CP*TP*AP*C 8FGP*TP*CP*AP*TP*CP*DAP*CP)-3', DNA REPAIR PROTEIN RAD14, ... | | Authors: | Kuper, J, Koch, S.C, Gasteiger, K.L, Wichlein, N, Schneider, S, Kisker, C, Carell, T. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Insights Into the Recognition of Cisplatin and Aaf-Dg Lesion by Rad14 (Xpa).
Proc.Natl.Acad.Sci.USA, 112, 2015
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4C5J
 | | Structure of the pyridoxal kinase from Staphylococcus aureus | | Descriptor: | PHOSPHOMETHYLPYRIMIDINE KINASE, SULFATE ION | | Authors: | Nodwell, M, Alte, F, Sieber, S.A, Schneider, S. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage.
J.Am.Chem.Soc., 136, 2014
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4C5K
 | | Structure of the pyridoxal kinase from Staphylococcus aureus in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PHOSPHOMETHYLPYRIMIDINE KINASE, SULFATE ION | | Authors: | Nodwell, M, Alte, F, Sieber, S.A, Schneider, S. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage.
J.Am.Chem.Soc., 136, 2014
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4B9M
 | | Structure of the high fidelity DNA polymerase I with an oxidative formamidopyrimidine-dA DNA lesion -thymine basepair in the post- insertion site. | | Descriptor: | 5'-D(*DC*DA*DA*FAX*AP*GP*AP*GP*TP*CP*AP*GP*GP*CP*TP)-3', 5'-D(*GP*CP*CP*TP*GP*AP*CP*TP*CP*TP*TP)-3', DNA POLYMERASE I, ... | | Authors: | Gehrke, T.H, Lischke, U, Arnold, S, Schneider, S, Carell, T. | | Deposit date: | 2012-09-05 | | Release date: | 2013-04-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions.
Nat.Chem.Biol., 9, 2013
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5AC0
 | | ovis aries Aldehyde Dehydrogenase 1A1 in complex with a duocarmycin analog | | Descriptor: | 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Koch, M.F, Harteis, S, Blank, I.D, Pestel, G, Tietze, L.F, Ochsenfeld, C, Schneider, S, Sieber, S.A. | | Deposit date: | 2015-08-10 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Angew.Chem.Int.Ed.Engl., 54, 2015
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3MIJ
 | | Crystal structure of a telomeric RNA G-quadruplex complexed with an acridine-based ligand. | | Descriptor: | N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide], POTASSIUM ION, RNA (5'-R(*UP*AP*GP*GP*GP*UP*UP*AP*GP*GP*GP*U)-3') | | Authors: | Collie, G.W, Neidle, S, Parkinson, G.N. | | Deposit date: | 2010-04-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of telomeric RNA quadruplex-acridine ligand recognition.
J.Am.Chem.Soc., 133, 2011
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3GGF
 | | Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an quinazolin | | Descriptor: | CADMIUM ION, Serine/threonine-protein kinase MST4, [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE | | Authors: | Chaikuad, A, Rellos, P, Eidarus, S, Das, S, Pike, A.C.W, Sethi, R, Fedorov, O, Savitsky, P, Roos, A.K, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural comparison of human mammalian ste20-like kinases
Plos One, 5, 2010
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4C5L
 | | Structure of the pyridoxal kinase from Staphylococcus aureus in complex with pyridoxal | | Descriptor: | 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE, 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol, PHOSPHOMETHYLPYRIMIDINE KINASE, ... | | Authors: | Nodwell, M, Alte, F, Sieber, S.A, Schneider, S. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Subfamily of Bacterial Ribokinases Utilizes a Hemithioacetal for Pyridoxal Phosphate Salvage.
J.Am.Chem.Soc., 136, 2014
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232D
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3LWM
 | | Structure of the large fragment of thermus aquaticus DNA polymerase I in complex with a blunt-ended DNA and ddATP | | Descriptor: | 2',3'-dideoxyadenosine triphosphate, ACETATE ION, DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(2DA))-3'), ... | | Authors: | Marx, A, Diederichs, K, Obeid, S. | | Deposit date: | 2010-02-24 | | Release date: | 2010-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.186 Å) | | Cite: | Replication through an abasic DNA lesion: structural basis for adenine selectivity
Embo J., 29, 2010
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1N46
 | | CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC | | Descriptor: | Thyroid hormone receptor Beta-1, [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL | | Authors: | Dow, R.L, Schneider, S.R, Paight, E.S, Hank, R.F, Chiang, P, Cornelius, P, Lee, E, Newsome, W.P, Swick, A.G, Spitzer, J, Hargrove, D.M, Patterson, T.A, Pandit, J, Chrunyk, B.A, LeMotte, P.K, Danley, D.E, Rosner, M.H, Ammirati, M.J, Simons, S.P, Schulte, G.K, Tate, B.F, DaSilva-Jardine, P. | | Deposit date: | 2002-10-30 | | Release date: | 2003-04-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Novel Series of 6-Azauracil-Based Thyroid Hormone Receptor Ligands:
Potent, TRbeta Subtype-Selective Thyromimetics
Bioorg.Med.Chem.Lett., 13, 2003
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1VZK
 | | A Thiophene Based Diamidine Forms a "Super" AT Binding Minor Groove Agent | | Descriptor: | 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE, 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP *CP*G)-3', MAGNESIUM ION | | Authors: | Mallena, S, Lee, M.P.H, Bailly, C, Neidle, S, Kumar, A, Boykin, D.W, Wilson, W.D. | | Deposit date: | 2004-05-20 | | Release date: | 2004-10-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Thiophene-Based Diamidine Forms a "Super" at Binding Minor Groove Agent
J.Am.Chem.Soc., 142, 2004
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