4A7T
| Structure of human I113T SOD1 mutant complexed with isoproteranol in the p21 space group | Descriptor: | ACETATE ION, COPPER (II) ION, ISOPRENALINE, ... | Authors: | Wright, G.S.A, Kershaw, N.M, Antonyuk, S.V, Strange, R.W, ONeil, P.M, Hasnain, S.S. | Deposit date: | 2011-11-14 | Release date: | 2012-11-28 | Last modified: | 2013-05-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Ligand Binding and Aggregation of Pathogenic Sod1. Nat.Commun., 4, 2013
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4ABB
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4A6C
| Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors | Descriptor: | METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN | Authors: | Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M. | Deposit date: | 2011-11-01 | Release date: | 2012-05-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors. J.Med.Chem., 55, 2012
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3D21
| Crystal structure of a poplar wild-type thioredoxin h, PtTrxh4 | Descriptor: | Thioredoxin H-type | Authors: | Koh, C.S, Didierjean, C, Corbier, C, Rouhier, N, Jacquot, J.P, Gelhaye, E. | Deposit date: | 2008-05-07 | Release date: | 2008-07-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | An Atypical Catalytic Mechanism Involving Three Cysteines of Thioredoxin. J.Biol.Chem., 283, 2008
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4K12
| Structural Basis for Host Specificity of Factor H Binding by Streptococcus pneumoniae | Descriptor: | Choline binding protein A, Complement factor H | Authors: | Liu, A, Achila, D, Banerjee, R, Martinez-Hackert, E, Li, Y, Yan, H. | Deposit date: | 2013-04-04 | Release date: | 2014-04-09 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.079 Å) | Cite: | Structural determinants of host specificity of complement Factor H recruitment by Streptococcus pneumoniae. Biochem.J., 465, 2015
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4JYQ
| DHP-CO crystal structure | Descriptor: | CARBON MONOXIDE, Dehaloperoxidase A, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhao, J, Srajer, V, Franzen, S. | Deposit date: | 2013-03-31 | Release date: | 2014-04-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Observation of protein valves for the control of the internal flow of small molecules using time-resolved X-ray crystallography To be Published
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4K44
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4CIO
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4CH1
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4CHA
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4A7U
| Structure of human I113T SOD1 complexed with adrenaline in the p21 space group. | Descriptor: | ACETATE ION, COPPER (II) ION, L-EPINEPHRINE, ... | Authors: | Wright, G.S.A, Kershaw, N.M, Antonyuk, S.V, Strange, R.W, ONeil, P.M, Hasnain, S.S. | Deposit date: | 2011-11-14 | Release date: | 2012-11-28 | Last modified: | 2013-05-08 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Ligand Binding and Aggregation of Pathogenic Sod1. Nat.Commun., 4, 2013
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4K60
| Crystal Structure of Human Chymase in Complex with Fragment 6-bromo-1,3-dihydro-2H-indol-2-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromo-1,3-dihydro-2H-indol-2-one, Chymase, ... | Authors: | Collins, B.K, Padyana, A.K. | Deposit date: | 2013-04-15 | Release date: | 2013-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies. J.Med.Chem., 56, 2013
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4DBR
| Myosin VI D179Y (MD) pre-powerstroke state | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Pylypenko, O, Sweeney, H.L, Houdusse, A. | Deposit date: | 2012-01-16 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Mutations in myosin VI that cause a loss of coordination between heads provide insights into the structural changes underlying force generation and the importance of gating To be Published
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4K2Y
| Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-1,3-dihydro-2H-indol-2-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-1,3-dihydro-2H-indol-2-one, Chymase, ... | Authors: | Collins, B.K, Padyana, A.K. | Deposit date: | 2013-04-09 | Release date: | 2013-05-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies. J.Med.Chem., 56, 2013
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4AIY
| R6 HUMAN INSULIN HEXAMER (SYMMETRIC), NMR, 'GREEN' SUBSTATE, AVERAGE STRUCTURE | Descriptor: | PHENOL, PROTEIN (INSULIN) | Authors: | O'Donoghue, S.I, Chang, X, Abseher, R, Nilges, M, Led, J.J. | Deposit date: | 1998-12-29 | Release date: | 2000-02-28 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Unraveling the symmetry ambiguity in a hexamer: calculation of the R6 human insulin structure. J.Biomol.NMR, 16, 2000
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4K4R
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4ABH
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4DPI
| BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | Deposit date: | 2012-02-13 | Release date: | 2012-07-11 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes. Bioorg.Med.Chem., 20, 2012
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4AFX
| Crystal structure of the reactive loop cleaved ZPI in I2 space group | Descriptor: | CALCIUM ION, PHOSPHATE ION, PROTEIN Z DEPENDENT PROTEASE INHIBITOR, ... | Authors: | Zhou, A, Yan, Y, Wei, Z. | Deposit date: | 2012-01-23 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural Basis for Catalytic Activation of Protein Z-Dependent Protease Inhibitor (Zpi) by Protein Z. Blood, 120, 2012
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3D96
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4ACU
| Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | Descriptor: | (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | Deposit date: | 2011-12-19 | Release date: | 2012-02-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy. Bioorg. Med. Chem. Lett., 22, 2012
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4K9V
| Complex of CYP3A4 with a desoxyritonavir analog | Descriptor: | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2013-04-21 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry, 52, 2013
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3DE1
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4DJ5
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4A7Q
| Structure of human I113T SOD1 mutant complexed with 4-(4-methyl-1,4- diazepan-1-yl)quinazoline in the p21 space group. | Descriptor: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE, COPPER (II) ION, SULFATE ION, ... | Authors: | Wright, G.S.A, Kershaw, N.M, Antonyuk, S.V, Strange, R.W, ONeil, P.M, Hasnain, S.S. | Deposit date: | 2011-11-14 | Release date: | 2012-10-24 | Last modified: | 2013-08-28 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | X-Ray Crystallography and Computational Docking for the Detection and Development of Protein-Ligand Interactions. Curr.Med.Chem., 20, 2013
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