1BJV
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![BU of 1bjv by Molmil](/molmil-images/mine/1bjv) | BETA-TRYPSIN COMPLEXED WITH APPU | Descriptor: | 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Presnell, S, Patil, G, Mura, C, Jude, K, Conley, J, Kam, C, Bertrand, J, Powers, J, Williams, L. | Deposit date: | 1998-06-29 | Release date: | 1998-12-02 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Oxyanion-mediated inhibition of serine proteases. Biochemistry, 37, 1998
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2HZB
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![BU of 2hzb by Molmil](/molmil-images/mine/2hzb) | X-Ray Crystal Structure of Protein BH3568 from Bacillus halodurans. Northeast Structural Genomics Consortium BhR60. | Descriptor: | Hypothetical UPF0052 protein BH3568 | Authors: | Kuzin, A.P, Chen, Y, Seetharaman, J, Benach, J, Shastry, R, Conover, K, Ma, L.C, Xiao, R, Liu, J, Baran, M.C, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2006-08-08 | Release date: | 2006-08-22 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-Ray structure of the hypothetical UPF0052 protein BH3568 from Bacillus halodurans. Northeast Structural Genomics Consortium BhR60. To be Published
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1BJU
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![BU of 1bju by Molmil](/molmil-images/mine/1bju) | BETA-TRYPSIN COMPLEXED WITH ACPU | Descriptor: | 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Presnell, S, Patil, G, Mura, C, Jude, K, Conley, J, Kam, C, Bertrand, J, Powers, J, Williams, L. | Deposit date: | 1998-06-29 | Release date: | 1998-12-02 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Oxyanion-mediated inhibition of serine proteases. Biochemistry, 37, 1998
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2AOI
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![BU of 2aoi by Molmil](/molmil-images/mine/2aoi) | Crystal structure analysis of HIV-1 protease with a substrate analog P1-P6 | Descriptor: | PEPTIDE INHIBITOR, POL POLYPROTEIN, SULFATE ION | Authors: | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T. | Deposit date: | 2005-08-12 | Release date: | 2006-01-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs. Febs J., 272, 2005
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6ZFF
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![BU of 6zff by Molmil](/molmil-images/mine/6zff) | |
6ZIO
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![BU of 6zio by Molmil](/molmil-images/mine/6zio) | |
1XN4
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![BU of 1xn4 by Molmil](/molmil-images/mine/1xn4) | |
4KDY
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![BU of 4kdy by Molmil](/molmil-images/mine/4kdy) | Crystal structure of maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, Target EFI-507175, with bound GSH in the active site | Descriptor: | CITRIC ACID, GLUTATHIONE, GLYCEROL, ... | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Stead, M, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-04-25 | Release date: | 2013-05-08 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, Target EFI-507175, with bound GSH in the active site To be Published
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6FYL
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![BU of 6fyl by Molmil](/molmil-images/mine/6fyl) | X-ray structure of CLK2-KD(136-496)/CX-4945 at 1.95A | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK2 | Authors: | Kallen, J. | Deposit date: | 2018-03-12 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome. ChemMedChem, 13, 2018
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6CCJ
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![BU of 6ccj by Molmil](/molmil-images/mine/6ccj) | |
6FV6
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![BU of 6fv6 by Molmil](/molmil-images/mine/6fv6) | Monomer structure of the MATE family multidrug resistance transporter Aq_128 from Aquifex aeolicus in the outward-facing state | Descriptor: | Aq128 | Authors: | Zhao, J, Safarian, S, Thielmann, Y, Xie, H, Wang, J, Michel, H. | Deposit date: | 2018-03-01 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Monomer structure of Aq128 in the outward-facing state To Be Published
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6FV8
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![BU of 6fv8 by Molmil](/molmil-images/mine/6fv8) | Dimer structure of the MATE family multidrug resistance transporter Aq_128 from Aquifex aeolicus in the outward-facing state | Descriptor: | Aq128 | Authors: | Zhao, J, Safarian, S, Thielmann, Y, Xie, H, Wang, J, Michel, H. | Deposit date: | 2018-03-01 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Dimer structure of the MATE family multidrug resistance transporter Aq128
in the outward-facing state To Be Published
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2B0M
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![BU of 2b0m by Molmil](/molmil-images/mine/2b0m) | Human dihydroorotate dehydrogenase bound to a novel inhibitor | Descriptor: | 3-AMIDO-5-BIPHENYL-BENZOIC ACID, Dihydroorotate dehydrogenase, mitochondrial, ... | Authors: | Hurt, D.E, Sutton, A.E, Clardy, J. | Deposit date: | 2005-09-14 | Release date: | 2005-09-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Brequinar derivatives and species-specific drug design for dihydroorotate dehydrogenase. Bioorg.Med.Chem.Lett., 16, 2006
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2AOH
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![BU of 2aoh by Molmil](/molmil-images/mine/2aoh) | Crystal structure analysis of HIV-1 Protease mutant V82A with a substrate analog P6-PR | Descriptor: | CHLORIDE ION, PEPTIDE INHIBITOR, POL POLYPROTEIN, ... | Authors: | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T. | Deposit date: | 2005-08-12 | Release date: | 2006-01-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs. Febs J., 272, 2005
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6G7L
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![BU of 6g7l by Molmil](/molmil-images/mine/6g7l) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 8.3 ms state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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1A5W
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![BU of 1a5w by Molmil](/molmil-images/mine/1a5w) | ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 | Descriptor: | 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE | Authors: | Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. | Deposit date: | 1998-02-18 | Release date: | 1998-05-27 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor. Proc.Natl.Acad.Sci.USA, 95, 1998
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1ACA
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![BU of 1aca by Molmil](/molmil-images/mine/1aca) | THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX BETWEEN ACYL-COENZYME A BINDING PROTEIN AND PALMITOYL-COENZYME A | Descriptor: | ACYL-COENZYME A BINDING PROTEIN, COENZYME A, PALMITIC ACID | Authors: | Kragelund, B.B, Andersen, K.V, Madsen, J.C, Knudsen, J, Poulsen, F.M. | Deposit date: | 1992-11-17 | Release date: | 1994-01-31 | Last modified: | 2024-04-10 | Method: | SOLUTION NMR | Cite: | Three-dimensional structure of the complex between acyl-coenzyme A binding protein and palmitoyl-coenzyme A. J.Mol.Biol., 230, 1993
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8AHO
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![BU of 8aho by Molmil](/molmil-images/mine/8aho) | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with cyanamide analogue 31 | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, NITRATE ION, ... | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | Deposit date: | 2022-07-22 | Release date: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors. Chem Sci, 14, 2023
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6GM2
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![BU of 6gm2 by Molmil](/molmil-images/mine/6gm2) | [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E282D | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, Iron hydrogenase 1, ... | Authors: | Duan, J, Esselborn, J, Hofmann, E, Winkler, M, Happe, T. | Deposit date: | 2018-05-24 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun, 9, 2018
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4KN6
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![BU of 4kn6 by Molmil](/molmil-images/mine/4kn6) | Crystal structure of human hypoxanthine-guanine phosphoribosyltransferase in complex with 6-fluoro-3-hydroxy-2-pyrazinecarboxamide (T-705) ribose-5'-monophosphate | Descriptor: | 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide, Hypoxanthine-guanine phosphoribosyltransferase | Authors: | Naesens, L, Guddat, L, Keough, D, van Kuilenburg, A.B.P, Meijer, J, Vande Voorde, J, Balzarini, J. | Deposit date: | 2013-05-08 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.728 Å) | Cite: | Role of human hypoxanthine Guanine phosphoribosyltransferase in activation of the antiviral agent T-705 (favipiravir). Mol.Pharmacol., 84, 2013
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4KAE
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![BU of 4kae by Molmil](/molmil-images/mine/4kae) | Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, TARGET EFI-507175, with bound dicarboxyethyl glutathione and citrate in the active site | Descriptor: | CITRIC ACID, GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE, GLYCEROL, ... | Authors: | Kim, J, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Stead, M, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2013-04-22 | Release date: | 2013-05-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans 2CP-1, TARGET EFI-507175, with bound dicarboxyethyl glutathione and citrate in the active site To be Published
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1YOE
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2AOE
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![BU of 2aoe by Molmil](/molmil-images/mine/2aoe) | crystal structure analysis of HIV-1 protease mutant V82A with a substrate analog CA-P2 | Descriptor: | ACETIC ACID, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Liu, F, Chen, X, Tozser, J, Harrison, R.W, Weber, I.T. | Deposit date: | 2005-08-12 | Release date: | 2006-01-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Molecular basis for substrate recognition and drug resistance from 1.1 to 1.6 angstroms resolution crystal structures of HIV-1 protease mutants with substrate analogs. Febs J., 272, 2005
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8AQF
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![BU of 8aqf by Molmil](/molmil-images/mine/8aqf) | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND LEI-515 | Descriptor: | 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one, Monoglyceride lipase | Authors: | Jiang, M, Huizenga, M, Wirt, J, Paloczi, J, Amedi, A, van der Berg, R, Benz, J, Collin, L, Deng, H, Driever, W, Florea, B, Grether, U, Janssen, A, Heitman, L, Lam, T.W, Mohr, F, Pavlovic, A, Ruf, I, Rutjes, H, Stevens, F, van der Vliet, D, van der Wel, T, Wittwer, M, Boeckel, C, Pacher, P, Hohmann, A, van der Stelt, M. | Deposit date: | 2022-08-12 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a peripheral restricted, reversible monoacylglycerol lipase inhibitor that reduces liver injury and chemotherapy-induced neuropathy To Be Published
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1ZGL
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![BU of 1zgl by Molmil](/molmil-images/mine/1zgl) | Crystal structure of 3A6 TCR bound to MBP/HLA-DR2a | Descriptor: | HLA class II histocompatibility antigen, DR alpha chain, Myelin basic protein, ... | Authors: | Li, Y, Huang, Y, Lue, J, Quandt, J.A, Martin, R, Mariuzza, R.A. | Deposit date: | 2005-04-21 | Release date: | 2005-10-18 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of a human autoimmune TCR bound to a myelin basic protein self-peptide and a multiple sclerosis-associated MHC class II molecule. Embo J., 24, 2005
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