1QBG
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![BU of 1qbg by Molmil](/molmil-images/mine/1qbg) | CRYSTAL STRUCTURE OF HUMAN DT-DIAPHORASE (NAD(P)H OXIDOREDUCTASE) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H DEHYDROGENASE [QUINONE] 1 | Authors: | Skelly, J.V, Sanderson, M.R, Suter, D.A, Baumann, U, Gregory, D.S, Bennett, M, Hobbs, S.M, Neidle, S. | Deposit date: | 1999-04-20 | Release date: | 2000-04-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of human DT-diaphorase: a model for interaction with the cytotoxic prodrug 5-(aziridin-1-yl)-2,4-dinitrobenzamide (CB1954). J.Med.Chem., 42, 1999
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1OO5
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![BU of 1oo5 by Molmil](/molmil-images/mine/1oo5) | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs | Descriptor: | FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | Deposit date: | 2003-03-03 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem., 46, 2003
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2XY7
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![BU of 2xy7 by Molmil](/molmil-images/mine/2xy7) | Crystal structure of a salicylic aldehyde base in the pre-insertion site of fragment DNA polymerase I from Bacillus stearothermophilus | Descriptor: | 5'-D(*GP*CP*CP*TP*GP*AP*CP*TP*CP*GP)-3', 5'-D(*SAYP*CP*GP*AP*GP*TP*CP*AP*GP*GP*CP)-3', DNA POLYMERASE I, ... | Authors: | Kaul, C, Mueller, M, Wagner, M, Schneider, S, Carell, T. | Deposit date: | 2010-11-15 | Release date: | 2011-07-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Reversible Bond Formation Enables the Replication and Amplification of a Crosslinking Salen Complex as an Orthogonal Base Pair. Nature Chem., 3, 2011
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1OOQ
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![BU of 1ooq by Molmil](/molmil-images/mine/1ooq) | Nitroreductase from e-coli in complex with the inhibitor dicoumarol | Descriptor: | BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE], FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | Deposit date: | 2003-03-04 | Release date: | 2003-04-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem., 46, 2003
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2XY6
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![BU of 2xy6 by Molmil](/molmil-images/mine/2xy6) | Crystal structure of a salicylic aldehyde basepair in complex with fragment DNA polymerase I from Bacillus stearothermophilus | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5'-D(*AP*GP*GP*GP*AP*SAYP*GP*GP*TP*CP)-3', ... | Authors: | Kaul, C, Mueller, M, Wagner, M, Schneider, S, Carell, T. | Deposit date: | 2010-11-15 | Release date: | 2011-07-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Reversible Bond Formation Enables the Replication and Amplification of a Crosslinking Salen Complex as an Orthogonal Base Pair. Nature Chem., 3, 2011
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2Y1J
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![BU of 2y1j by Molmil](/molmil-images/mine/2y1j) | CRYSTAL STRUCTURE OF A R-DIASTEREOMER ANALOGUE OF THE SPORE PHOTOPRODUCT IN COMPLEX WITH FRAGMENT DNA POLYMERASE I FROM BACILLUS STEAROTHERMOPHILUS | Descriptor: | 5'-D(*AP*GP*GP*GP*QBTP*THM*GP*GP*TP*CP)-3', 5'-D(*GP*AP*CP*CP*AP*AP*CP*CP*CP*TP)-3', DNA POLYMERASE I, ... | Authors: | Heil, K, Schneider, S, Mueller, M, Kneuttinger, A.C, Carell, T. | Deposit date: | 2010-12-08 | Release date: | 2011-07-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal Structures and Repair Studies Reveal the Identity and the Base-Pairing Properties of the Uv-Induced Spore Photoproduct DNA Lesion. Chemistry, 17, 2011
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2WQ7
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![BU of 2wq7 by Molmil](/molmil-images/mine/2wq7) | Structure of the 6-4 photolyase of D. melanogaster in complex with the non-natural N4-methyl T(6-4)C lesion | Descriptor: | 5'-D(*AP*CP*AP*GP*CP*GP*GP*TDYP*ZP*GP* CP*AP*AP*GP*T)-3', 5'-D(*TP*AP*CP*CP*TP*GP*CP*GP*AP*CP* CP*GP*CP*TP*G)-3', FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Glas, A.F, Kaya, E, Schneider, S, Maul, M.J, Carell, T. | Deposit date: | 2009-08-14 | Release date: | 2010-02-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | DNA (6-4) Photolyases Reduce Dewar Isomers for Isomerization Into (6-4) Lesions. J.Am.Chem.Soc., 132, 2010
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2XY5
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![BU of 2xy5 by Molmil](/molmil-images/mine/2xy5) | Crystal structure of an artificial salen-copper basepair in complex with fragment DNA polymerase I from Bacillus stearothermophilus | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 5'-D(*AP*GP*GP*GP*AP*SAYP*GP*GP*TP*CP)-3', 5'-D(*GP*AP*CP*CP*SAYP*TP*CP*CP*CP*TP)-3', ... | Authors: | Kaul, C, Mueller, M, Wagner, M, Schneider, S, Carell, T. | Deposit date: | 2010-11-15 | Release date: | 2011-07-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Reversible Bond Formation Enables the Replication and Amplification of a Crosslinking Salen Complex as an Orthogonal Base Pair. Nature Chem., 3, 2011
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2WQ6
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![BU of 2wq6 by Molmil](/molmil-images/mine/2wq6) | Structure of the 6-4 photolyase of D. melanogaster in complex with the non-natural N4-methyl T(Dewar)C lesion | Descriptor: | 5'-D(*AP*CP*AP*GP*CP*GP*GP*TDYP*CDWP*GP* CP*AP*AP*GP*T)-3', 5'-D(*TP*AP*CP*CP*TP*GP*CP*GP*AP*CP* CP*GP*CP*TP*G)-3', FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Glas, A.F, Kaya, E, Schneider, S, Maul, M.J, Carell, T. | Deposit date: | 2009-08-14 | Release date: | 2010-02-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | DNA (6-4) Photolyases Reduce Dewar Isomers for Isomerization Into (6-4) Lesions J.Am.Chem.Soc., 132, 2010
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2Y1I
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![BU of 2y1i by Molmil](/molmil-images/mine/2y1i) | Crystal structure of a S-diastereomer analogue of the spore photoproduct in complex with fragment DNA polymerase I from Bacillus stearothermophilus | Descriptor: | 5'-D(*AP*GP*GP*GP*PBTP*THM*GP*GP*TP*CP)-3', 5'-D(*GP*AP*CP*CP*AP*AP*CP*CP*CP*TP)-3', DNA POLYMERASE I, ... | Authors: | Heil, K, Schneider, S, Mueller, M, Kneuttinger, A.C, Carell, T. | Deposit date: | 2010-12-08 | Release date: | 2011-07-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Crystal Structures and Repair Studies Reveal the Identity and the Base-Pairing Properties of the Uv-Induced Spore Photoproduct DNA Lesion. Chemistry, 17, 2011
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303D
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![BU of 303d by Molmil](/molmil-images/mine/303d) | META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL OUT' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2 | Descriptor: | 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Clark, G.R, Squire, C.J, Gray, E.J, Leupin, W, Neidle, S. | Deposit date: | 1996-06-26 | Release date: | 1997-01-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2. Nucleic Acids Res., 24, 1996
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360D
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![BU of 360d by Molmil](/molmil-images/mine/360d) | STRUCTURE OF 2,5-BIS{[4-(N-ETHYLAMIDINO)PHENYL]}FURAN COMPLEXED TO 5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3'. A MINOR GROOVE DRUG COMPLEX, SHOWING PATTERNS OF GROOVE HYDRATION | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION, N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethylylidene]})diethanaminium | Authors: | Guerri, A, Simpson, I.J, Neidle, S. | Deposit date: | 1997-10-29 | Release date: | 1998-07-16 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Visualisation of extensive water ribbons and networks in a DNA minor-groove drug complex. Nucleic Acids Res., 26, 1998
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1QHR
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![BU of 1qhr by Molmil](/molmil-images/mine/1qhr) | NOVEL COVALENT ACTIVE SITE THROMBIN INHIBITORS | Descriptor: | 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE, ALPHA THROMBIN, HIRUGEN | Authors: | Jhoti, H, Cleasby, A, Reid, S, Thomas, P, Wonacott, A. | Deposit date: | 1999-05-26 | Release date: | 2000-05-31 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of thrombin complexed to a novel series of synthetic inhibitors containing a 5,5-trans-lactone template. Biochemistry, 38, 1999
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311D
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![BU of 311d by Molmil](/molmil-images/mine/311d) | THE ROLE OF HYDROGEN BONDING IN MINOR-GROOVE DRUG-DNA RECOGNITION. STRUCTURE OF A BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258 COMPLEXED TO THE DODECANUCLEOTIDE D(CGCGAATTCGCG)2 | Descriptor: | 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | Authors: | Clark, G.R, Boykin, D.W, Czarny, A, Neidle, S. | Deposit date: | 1997-02-04 | Release date: | 1997-02-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a bis-amidinium derivative of hoechst 33258 complexed to dodecanucleotide d(CGCGAATTCGCG)2: the role of hydrogen bonding in minor groove drug-DNA recognition. Nucleic Acids Res., 25, 1997
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2NLM
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![BU of 2nlm by Molmil](/molmil-images/mine/2nlm) | |
2O6P
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![BU of 2o6p by Molmil](/molmil-images/mine/2o6p) | Crystal Structure of the heme-IsdC complex | Descriptor: | CHLORIDE ION, Iron-regulated surface determinant protein C, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sharp, K.H, Schneider, S, Cockayne, A, Paoli, M. | Deposit date: | 2006-12-08 | Release date: | 2007-02-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of the heme-IsdC complex, the central conduit of the Isd iron/heme uptake system in Staphylococcus aureus. J. Biol. Chem., 282, 2007
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6QF5
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![BU of 6qf5 by Molmil](/molmil-images/mine/6qf5) | X-Ray structure of human Aquaporin 2 crystallized on a silicon chip | Descriptor: | Aquaporin-2, CADMIUM ION | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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4B9V
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![BU of 4b9v by Molmil](/molmil-images/mine/4b9v) | Structure of the high fidelity DNA polymerase I with extending from an oxidative formamidopyrimidine-dG DNA lesion -dA basepair. | Descriptor: | 5'-D(*CP*AP*TP*FOXP*AP*GP*AP*GP*TP*CP*AP*GP*GP*CP*TP)-3', 5'-D(*CP*CP*TP*GP*AP*CP*TP*CP*TP*AP*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 Å) | Cite: | Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions. Nat.Chem.Biol., 9, 2013
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4B9S
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![BU of 4b9s by Molmil](/molmil-images/mine/4b9s) | Structure of the high fidelity DNA polymerase I with an oxidative formamidopyrimidine-dG DNA lesion outside of the pre-insertion site. | Descriptor: | 5'-D(*AP*CP*CP*TP*GP*AP*CP*TP*CP*TP)-3', 5'-D(*CP*AP*TP*FOXP*AP*GP*AP*GP*TP*CP*AP*GP*GP*TP*TP)-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 (1.73 Å) | Cite: | Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions. Nat.Chem.Biol., 9, 2013
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4B9N
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![BU of 4b9n by Molmil](/molmil-images/mine/4b9n) | Structure of the high fidelity DNA polymerase I correctly bypassing the oxidative formamidopyrimidine-dA DNA lesion. | Descriptor: | 5'-D(*CP*AP*AP*(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*TP*TP)-3', DNA POLYMERASE, ... | 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 (2.2 Å) | Cite: | Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions. Nat.Chem.Biol., 9, 2013
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4B9L
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![BU of 4b9l by Molmil](/molmil-images/mine/4b9l) | Structure of the high fidelity DNA polymerase I with the oxidative formamidopyrimidine-dA DNA lesion in the pre-insertion site. | Descriptor: | 5'-D(*CP*AP*GP*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)-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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4B9T
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![BU of 4b9t by Molmil](/molmil-images/mine/4b9t) | Structure of the high fidelity DNA polymerase I with an oxidative formamidopyrimidine-dG DNA lesion -dC basepair in the post-insertion site. | Descriptor: | 5'-D(*AP*CP*CP*TP*GP*AP*CP*TP*CP*TP)-3', 5'-D(*CP*AP*TP*FOXP*AP*GP*AP*GP*TP*CP*AP*GP*GP*TP*TP)-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 (2.65 Å) | Cite: | Unexpected Non-Hoogsteen-Based Mutagenicity Mechanism of Fapy-DNA Lesions. Nat.Chem.Biol., 9, 2013
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4B9U
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![BU of 4b9u by Molmil](/molmil-images/mine/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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6QF3
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![BU of 6qf3 by Molmil](/molmil-images/mine/6qf3) | X-Ray structure of Thermolysin soaked with sodium aspartate on a silicon chip | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ASPARTIC ACID, ... | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.521 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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6QF4
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![BU of 6qf4 by Molmil](/molmil-images/mine/6qf4) | X-Ray structure of human Serine/Threonine Kinase 17B (STK17B) aka DRAK2 in complex with ADP obtained by on-chip soaking | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Lieske, J, Cerv, M, Kreida, S, Barthelmess, M, Fischer, P, Pakendorf, T, Yefanov, O, Mariani, V, Seine, T, Ross, B.H, Crosas, E, Lorbeer, O, Burkhardt, A, Lane, T.J, Guenther, S, Bergtholdt, J, Schoen, S, Tornroth-Horsefield, S, Chapman, H.N, Meents, A. | Deposit date: | 2019-01-09 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.495 Å) | Cite: | On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies. Iucrj, 6, 2019
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