3UPZ
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3UQF
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![BU of 3uqf by Molmil](/molmil-images/mine/3uqf) | c-SRC kinase domain in complex with BKI RM-1-89 | Descriptor: | 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | Authors: | Merritt, E.A, Larson, E.T. | Deposit date: | 2011-11-20 | Release date: | 2012-03-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1. J.Med.Chem., 55, 2012
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3UTF
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3UU1
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![BU of 3uu1 by Molmil](/molmil-images/mine/3uu1) | Anthranilate phosphoribosyltransferase (trpD) from Mycobacterium tuberculosis (complex with inhibitor ACS142) | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 2-amino-3,5-dimethylbenzoic acid, Anthranilate phosphoribosyltransferase, ... | Authors: | Castell, A, Short, F.L, Lott, J.S. | Deposit date: | 2011-11-27 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | The Substrate Capture Mechanism of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Provides a Mode for Inhibition. Biochemistry, 52, 2013
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2C1A
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![BU of 2c1a by Molmil](/molmil-images/mine/2c1a) | Structure of cAMP-dependent protein kinase complexed with Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino) ethyl)amide | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE | Authors: | Collins, I, Caldwell, J, Fonseca, T, Donald, A, Bavetsias, V, Hunter, L.J, Garrett, M.D, Rowlands, M.G, Aherne, G.W, Davies, T.G, Berdini, V, Woodhead, S.J, Seavers, L.C.A, Wyatt, P.G, Workman, P, McDonald, E. | Deposit date: | 2005-09-12 | Release date: | 2005-11-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B. Bioorg. Med. Chem., 14, 2006
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6IMV
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![BU of 6imv by Molmil](/molmil-images/mine/6imv) | The complex structure of endo-beta-1,2-glucanase from Talaromyces funiculosus with sophorose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Tanaka, N, Nakajima, M, Narukawa-Nara, M, Matsunaga, H, Kamisuki, S, Aramasa, H, Takahashi, Y, Sugimoto, N, Abe, K, Miyanaga, A, Yamashita, T, Sugawara, F, Kamakura, T, Komba, S, Nakai, H, Taguchi, H. | Deposit date: | 2018-10-23 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification, characterization, and structural analyses of a fungal endo-beta-1,2-glucanase reveal a new glycoside hydrolase family. J.Biol.Chem., 294, 2019
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7NH4
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3UXE
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![BU of 3uxe by Molmil](/molmil-images/mine/3uxe) | Design, Synthesis and Biological Evaluation of Potent Quinoline and Pyrroloquinoline Ammosamide Analogues as Inhibitors for Quinone Reductase 2 | Descriptor: | 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Reddy, N.P, Jensen, K.C, Mesecar, A.D, Fanwick, P.E, Cushman, M. | Deposit date: | 2011-12-05 | Release date: | 2012-01-18 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Design, synthesis, and biological evaluation of potent quinoline and pyrroloquinoline ammosamide analogues as inhibitors of quinone reductase 2. J.Med.Chem., 55, 2012
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1A11
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![BU of 1a11 by Molmil](/molmil-images/mine/1a11) | NMR STRUCTURE OF MEMBRANE SPANNING SEGMENT 2 OF THE ACETYLCHOLINE RECEPTOR IN DPC MICELLES, 10 STRUCTURES | Descriptor: | ACETYLCHOLINE RECEPTOR M2 | Authors: | Gesell, J.J, Sun, W, Montal, M, Opella, S.J. | Deposit date: | 1997-12-19 | Release date: | 1998-04-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structures of the M2 channel-lining segments from nicotinic acetylcholine and NMDA receptors by NMR spectroscopy. Nat.Struct.Biol., 6, 1999
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1A60
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![BU of 1a60 by Molmil](/molmil-images/mine/1a60) | NMR STRUCTURE OF A CLASSICAL PSEUDOKNOT: INTERPLAY OF SINGLE-AND DOUBLE-STRANDED RNA, 24 STRUCTURES | Descriptor: | TYMV PSEUDOKNOT | Authors: | Kolk, M.H, Van Der Graaf, M, Wijmenga, S.S, Pleij, C.W.A, Heus, H.A, Hilbers, C.W. | Deposit date: | 1998-03-04 | Release date: | 1998-05-27 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR structure of a classical pseudoknot: interplay of single- and double-stranded RNA. Science, 280, 1998
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7NH5
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3UZV
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![BU of 3uzv by Molmil](/molmil-images/mine/3uzv) | Crystal structure of the dengue virus serotype 2 envelope protein domain III in complex with the variable domains of Mab 4E11 | Descriptor: | ETHANOL, anti-dengue Mab 4E11, envelope protein | Authors: | Cockburn, J.J.B, Navarro Sanchez, M.E, Fretes, N, Urvoas, A, Staropoli, I, Kikuti, C.M, Coffey, L.L, Arenzana Seisdedos, F, Bedouelle, H, Rey, F.A. | Deposit date: | 2011-12-07 | Release date: | 2012-02-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mechanism of dengue virus broad cross-neutralization by a monoclonal antibody. Structure, 20, 2012
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2BS0
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![BU of 2bs0 by Molmil](/molmil-images/mine/2bs0) | MS2 (N87AE89K mutant) - Variant Qbeta RNA hairpin complex | Descriptor: | 5'-R(*AP*UP*GP*CP*AP*UP*GP*UP*CP*UP *AP*AP*GP*AP*CP*UP*GP*CP*AP*U)-3', COAT PROTEIN | Authors: | Horn, W.T, Tars, K, Grahn, E, Helgstrand, C, Baron, A.J, Lago, H, Adams, C.J, Peabody, D.S, Phillips, S.E.V, Stonehouse, N.J, Liljas, L, Stockley, P.G. | Deposit date: | 2005-05-13 | Release date: | 2006-03-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structural Basis of RNA Binding Discrimination between Bacteriophages Qbeta and MS2. Structure, 14, 2006
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1R8U
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![BU of 1r8u by Molmil](/molmil-images/mine/1r8u) | NMR structure of CBP TAZ1/CITED2 complex | Descriptor: | CREB-binding protein, Cbp/p300-interacting transactivator 2, ZINC ION | Authors: | De Guzman, R.N, Martinez-Yamout, M, Dyson, H.J, Wright, P.E. | Deposit date: | 2003-10-28 | Release date: | 2004-03-23 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Interaction of the TAZ1 domain of the CREB-binding protein with the activation domain of CITED2: regulation by competition between intrinsically unstructured ligands for non-identical binding sites. J.Biol.Chem., 279, 2004
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3V0V
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![BU of 3v0v by Molmil](/molmil-images/mine/3v0v) | Fab WN1 222-5 unliganded | Descriptor: | WN1 222-5 Fab (IgG2a) heavy chain, WN1 222-5 Fab (IgG2a) light chain | Authors: | Gomery, K, Evans, S.V. | Deposit date: | 2011-12-08 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Antibody WN1 222-5 mimics Toll-like receptor 4 binding in the recognition of LPS. Proc.Natl.Acad.Sci.USA, 109, 2012
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2BUA
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![BU of 2bua by Molmil](/molmil-images/mine/2bua) | Crystal Structure Of Porcine Dipeptidyl Peptidase IV (Cd26) in Complex With a Low Molecular Weight Inhibitor. | Descriptor: | 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nordhoff, S, Cerezo-Galvez, S, Feurer, A, Hill, O, Matassa, V.G, Metz, G, Rummey, C, Thiemann, M, Edwards, P.J. | Deposit date: | 2005-06-09 | Release date: | 2006-01-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | The reversed binding of beta-phenethylamine inhibitors of DPP-IV: X-ray structures and properties of novel fragment and elaborated inhibitors. Bioorg. Med. Chem. Lett., 16, 2006
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1ADD
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3V1M
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![BU of 3v1m by Molmil](/molmil-images/mine/3v1m) | Crystal Structure of the S112A/H265Q mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400, after exposure to its substrate HOPDA | Descriptor: | (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE, 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase, MALONATE ION | Authors: | Ghosh, S, Bolin, J.T. | Deposit date: | 2011-12-09 | Release date: | 2012-03-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of an Acyl-Enzyme Intermediate in a meta-Cleavage Product Hydrolase Reveals the Versatility of the Catalytic Triad. J.Am.Chem.Soc., 134, 2012
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3V2M
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![BU of 3v2m by Molmil](/molmil-images/mine/3v2m) | Effect of Sucrose and Glycerol as Cryoprotectans, on the Inhibition of Human Carbonic Anhydrase II | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Aggarwal, M, McKenna, A. | Deposit date: | 2011-12-12 | Release date: | 2012-12-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.471 Å) | Cite: | Effect of Sucrose and Glycerol as Cryoprotectans, on the Inhibition of Human Carbonic Anhydrase II To be Published
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1AKZ
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![BU of 1akz by Molmil](/molmil-images/mine/1akz) | HUMAN URACIL-DNA GLYCOSYLASE | Descriptor: | URACIL-DNA GLYCOSYLASE | Authors: | Tainer, J.A, Mol, C.D. | Deposit date: | 1997-05-27 | Release date: | 1997-08-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Base excision repair initiation revealed by crystal structures and binding kinetics of human uracil-DNA glycosylase with DNA. Embo J., 17, 1998
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3UDJ
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![BU of 3udj by Molmil](/molmil-images/mine/3udj) | Crystal Structure of BACE with Compound 5 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDR
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![BU of 3udr by Molmil](/molmil-images/mine/3udr) | Crystal Structure of BACE with Compound 14 | Descriptor: | 1,2-ETHANEDIOL, 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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6AFB
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![BU of 6afb by Molmil](/molmil-images/mine/6afb) | DJ-1 C106S incubated with isatin | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, ISATIN, ... | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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6AFL
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![BU of 6afl by Molmil](/molmil-images/mine/6afl) | DJ-1 with compound 15 | Descriptor: | 5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | Deposit date: | 2018-08-08 | Release date: | 2018-08-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1. ACS Chem. Biol., 13, 2018
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5XRY
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