2IA6
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![BU of 2ia6 by Molmil](/molmil-images/mine/2ia6) | Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*A)-3', ... | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | Deposit date: | 2006-09-07 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2IBK
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![BU of 2ibk by Molmil](/molmil-images/mine/2ibk) | Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*AP*T)-3', ... | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | Deposit date: | 2006-09-11 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment. Proc.Natl.Acad.Sci.Usa, 104, 2007
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2B53
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![BU of 2b53 by Molmil](/molmil-images/mine/2b53) | |
7RJ6
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![BU of 7rj6 by Molmil](/molmil-images/mine/7rj6) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.132 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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7RJ7
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![BU of 7rj7 by Molmil](/molmil-images/mine/7rj7) | |
2REW
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![BU of 2rew by Molmil](/molmil-images/mine/2rew) | Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | Authors: | Muckelbauer, J. | Deposit date: | 2007-09-27 | Release date: | 2007-11-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators To be Published
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2B55
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![BU of 2b55 by Molmil](/molmil-images/mine/2b55) | Human cyclin dependent kinase 2 (cdk2) complexed with indenopyraxole DIN-101312 | Descriptor: | 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE, Cell division protein kinase 2 | Authors: | Muckelbauer, J. | Deposit date: | 2005-09-27 | Release date: | 2005-10-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. 3. Structure Activity Relationships at C3 J.Med.Chem., 45, 2002
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2B52
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![BU of 2b52 by Molmil](/molmil-images/mine/2b52) | Human cyclin dependent kinase 2 (CDK2) complexed with DPH-042562 | Descriptor: | 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA, Cell division protein kinase 2 | Authors: | Muckelbauer, J. | Deposit date: | 2005-09-27 | Release date: | 2005-10-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. Part 4: Heterocycles at C3 Bioorg.Med.Chem.Lett., 14, 2004
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3N0I
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![BU of 3n0i by Molmil](/molmil-images/mine/3n0i) | Crystal Structure of Ad37 fiber knob in complex with GD1a oligosaccharide | Descriptor: | Fiber, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-[N-acetyl-alpha-neuraminic acid-(2-3)]beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ZINC ION | Authors: | Nilsson, E.C, Storm, R.J, Bauer, J, Johansson, S.M.C, Lookene, A, Angstroem, J, Hedenstroem, M, Fraengsmyr, L, Rinaldi, S, Willison, H, Domelloef, F.P, Stehle, T, Arnberg, N. | Deposit date: | 2010-05-14 | Release date: | 2010-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | The GD1a glycan is a cellular receptor for adenoviruses causing epidemic keratoconjunctivitis. NAT.MED. (N.Y.), 17, 2011
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2N3E
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![BU of 2n3e by Molmil](/molmil-images/mine/2n3e) | Amino-terminal domain of Latrodectus hesperus MaSp1 with neutralized acidic cluster | Descriptor: | Major ampullate spidroin 1 | Authors: | Schaal, D, Bauer, J, Schweimer, K, Scheibel, T, Roesch, P, Schwarzinger, S. | Deposit date: | 2015-05-29 | Release date: | 2016-06-01 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | High resolution structure of an engineered amino-terminal ampullate spider silk with neutralized charge cluster To be Published
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4EUK
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![BU of 4euk by Molmil](/molmil-images/mine/4euk) | Crystal structure | Descriptor: | 1,2-ETHANEDIOL, Histidine kinase 5, Histidine-containing phosphotransfer protein 1, ... | Authors: | Stehle, T, Bauer, J. | Deposit date: | 2012-04-25 | Release date: | 2013-02-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Function Analysis of Arabidopsis thaliana Histidine Kinase AHK5 Bound to Its Cognate Phosphotransfer Protein AHP1. Mol Plant, 6, 2013
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3QND
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![BU of 3qnd by Molmil](/molmil-images/mine/3qnd) | |
4K6T
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![BU of 4k6t by Molmil](/molmil-images/mine/4k6t) | Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0385 | Descriptor: | 1,2-ETHANEDIOL, 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol, ACETATE ION, ... | Authors: | Stehle, T, Bauer, J. | Deposit date: | 2013-04-16 | Release date: | 2014-10-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem., 13, 2015
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4K6W
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![BU of 4k6w by Molmil](/molmil-images/mine/4k6w) | Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0408 | Descriptor: | 1,2-ETHANEDIOL, 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol, 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ... | Authors: | Stehle, T, Bauer, J. | Deposit date: | 2013-04-16 | Release date: | 2014-10-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem., 13, 2015
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4K6U
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![BU of 4k6u by Molmil](/molmil-images/mine/4k6u) | Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0386 | Descriptor: | 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol, ACETATE ION, Fiber protein, ... | Authors: | Stehle, T, Bauer, J. | Deposit date: | 2013-04-16 | Release date: | 2014-10-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem., 13, 2015
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4K6V
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![BU of 4k6v by Molmil](/molmil-images/mine/4k6v) | Crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor ME0407 | Descriptor: | 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol, 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid, ACETATE ION, ... | Authors: | Stehle, T, Bauer, J. | Deposit date: | 2013-04-16 | Release date: | 2014-10-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem., 13, 2015
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5L3R
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![BU of 5l3r by Molmil](/molmil-images/mine/5l3r) | Structure of the GTPase heterodimer of chloroplast SRP54 and FtsY from Arabidopsis thaliana | Descriptor: | Cell division protein FtsY homolog, chloroplastic, GLYCEROL, ... | Authors: | Bange, G, Kribelbauer, J, Wild, K, Sinning, I. | Deposit date: | 2016-05-24 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis for Conserved Regulation and Adaptation of the Signal Recognition Particle Targeting Complex. J.Mol.Biol., 428, 2016
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6PCK
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![BU of 6pck by Molmil](/molmil-images/mine/6pck) | Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 1 in complex with 1-IP7 | Descriptor: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Dollins, D.E, Neubauer, J, Dong, J, York, J.D. | Deposit date: | 2019-06-17 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Vip1 is a kinase and pyrophosphatase switch that regulates inositol diphosphate signaling. Proc.Natl.Acad.Sci.USA, 117, 2020
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6PCL
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![BU of 6pcl by Molmil](/molmil-images/mine/6pcl) | Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 1 in complex with 5-IP7 | Descriptor: | (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | Authors: | Dollins, D.E, Neubauer, J, Dong, J, York, J.D. | Deposit date: | 2019-06-17 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Vip1 is a kinase and pyrophosphatase switch that regulates inositol diphosphate signaling. Proc.Natl.Acad.Sci.USA, 117, 2020
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7RJ8
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![BU of 7rj8 by Molmil](/molmil-images/mine/7rj8) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Pokross, M, Muckelbauer, J. | Deposit date: | 2021-07-20 | Release date: | 2022-02-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors. J.Med.Chem., 65, 2022
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3SXS
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3SXR
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![BU of 3sxr by Molmil](/molmil-images/mine/3sxr) | Crystal structure of BMX non-receptor tyrosine kinase complex with dasatinib | Descriptor: | Cytoplasmic tyrosine-protein kinase BMX, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION | Authors: | Sack, J, Muckelbauer, J. | Deposit date: | 2011-07-15 | Release date: | 2011-09-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase. Chem.Biol.Drug Des., 78, 2011
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