4IVS
 
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide | | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2013-01-23 | | Release date: | 2013-11-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.636 Å) | | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
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4J0V
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1A
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4J1I
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4EXG
 | | Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide | | Authors: | Borkakoti, N, Lindberg, J, Derbyshire, D. | | Deposit date: | 2012-04-30 | | Release date: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design and synthesis of potent hydroxyethylamine (HEA) BACE-1 inhibitors carrying prime side 4,5,6,7-tetrahydrobenzazole and 4,5,6,7-tetrahydropyridinoazole templates.
Bioorg.Med.Chem.Lett., 22, 2012
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3MN0
 | | Introducing a 2-His-1-Glu Non-Heme Iron Center into Myoglobin confers Nitric Oxide Reductase activity: Cu(II)-CN-FeBMb(-His) form | | Descriptor: | COPPER (II) ION, CYANIDE ION, Myoglobin, ... | | Authors: | Lin, Y.-W, Yeung, N, Gao, Y.-G, Miner, K.D, Lei, L, Robinson, H, Lu, Y. | | Deposit date: | 2010-04-20 | | Release date: | 2010-08-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Introducing a 2-his-1-glu nonheme iron center into myoglobin confers nitric oxide reductase activity.
J.Am.Chem.Soc., 132, 2010
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4J0Y
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1C
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4E43
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3MD1
 | | Crystal Structure of the Second RRM Domain of Yeast Poly(U)-Binding Protein (Pub1) | | Descriptor: | GLYCEROL, Nuclear and cytoplasmic polyadenylated RNA-binding protein PUB1 | | Authors: | Li, H, Shi, H, Li, Y, Cui, Y, Niu, L, Teng, M. | | Deposit date: | 2010-03-29 | | Release date: | 2010-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the Second RRM Domain of Yeast Poly(U)-Binding Protein (Pub1)
To be published
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3MDV
 | | Clotrimazole complex of Cytochrome P450 46A1 | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mast, N, Charvet, C, Pikuleva, I, Stout, C.D. | | Deposit date: | 2010-03-30 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis of drug binding to CYP46A1, an enzyme that controls cholesterol turnover in the brain.
J.Biol.Chem., 285, 2010
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3DSJ
 | | Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase Variant (F137L) (At-AOS(F137L), cytochrome P450 74A, CYP74A) Complexed with 13(S)-HOD at 1.60 A Resolution | | Descriptor: | (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid, Cytochrome P450 74A, chloroplast, ... | | Authors: | Lee, D.S, Nioche, P, Raman, C.S. | | Deposit date: | 2008-07-12 | | Release date: | 2008-08-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes
Nature, 455, 2008
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4E7U
 | | The structure of T3R3 bovine insulin | | Descriptor: | Insulin A chain, Insulin B chain, THIOCYANATE ION, ... | | Authors: | Harris, P, Frankaer, C.G, Knudsen, M.V. | | Deposit date: | 2012-03-19 | | Release date: | 2012-04-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The structures of T(6), T(3)R(3) and R(6) bovine insulin: combining X-ray diffraction and absorption spectroscopy.
Acta Crystallogr.,Sect.D, 68, 2012
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4APR
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4G47
 | | Structure of cytochrome P450 CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)phenol | | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)phenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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3MBA
 | | APLYSIA LIMACINA MYOGLOBIN. CRYSTALLOGRAPHIC ANALYSIS AT 1.6 ANGSTROMS RESOLUTION | | Descriptor: | FLUORIDE ION, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bolognesi, M, Onesti, S, Gatti, G, Coda, A, Ascenzi, P, Brunori, M. | | Deposit date: | 1989-02-22 | | Release date: | 1990-01-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aplysia limacina myoglobin. Crystallographic analysis at 1.6 A resolution.
J.Mol.Biol., 205, 1989
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4G51
 | | Crystallographic analysis of the interaction of nitric oxide with hemoglobin from Trematomus bernacchii in the T quaternary structure (fully ligated state). | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, NITRIC OXIDE, ... | | Authors: | Merlino, A, Balsamo, A, Pica, A, Mazzarella, L, Vergara, A. | | Deposit date: | 2012-07-17 | | Release date: | 2013-01-16 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Selective X-ray-induced NO photodissociation in haemoglobin crystals: evidence from a Raman-assisted crystallographic study.
Acta Crystallogr.,Sect.D, 69, 2013
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3DXB
 | | Structure of the UHM domain of Puf60 fused to thioredoxin | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, thioredoxin N-terminally fused to Puf60(UHM) | | Authors: | Corsini, L, Hothorn, M, Scheffzek, K, Stier, G, Sattler, M. | | Deposit date: | 2008-07-24 | | Release date: | 2008-10-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dimerization and Protein Binding Specificity of the U2AF Homology Motif of the Splicing Factor Puf60.
J.Biol.Chem., 284, 2009
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3NC6
 | | CYP134A1 1-phenylimidazole bound structure | | Descriptor: | 1-phenyl-1H-imidazole, Cytochrome P450 cypX, MAGNESIUM ION, ... | | Authors: | Cryle, M.J, Schlichting, I. | | Deposit date: | 2010-06-04 | | Release date: | 2010-08-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural and biochemical characterization of the cytochrome P450 CypX (CYP134A1) from Bacillus subtilis: a cyclo-L-leucyl-L-leucyl dipeptide oxidase.
Biochemistry, 49, 2010
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3NDX
 | | HIV-1 Protease Saquinavir:Ritonavir 1:50 complex structure | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | Deposit date: | 2010-06-08 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures
Cryst.Growth Des., 11, 2011
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4EJD
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3E0N
 | | The X-ray structure of Human Prostasin in complex with DFFR-chloromethyl ketone inhibitor | | Descriptor: | DPN-PHE-ARM, GLYCEROL, Prostasin heavy chain, ... | | Authors: | Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A. | | Deposit date: | 2008-07-31 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
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3NH6
 | | Nucleotide Binding Domain of human ABCB6 (apo structure) | | Descriptor: | ATP-binding cassette sub-family B member 6, mitochondrial, BETA-MERCAPTOETHANOL | | Authors: | Haffke, M, Menzel, A, Carius, Y, Jahn, D, Heinz, D.W. | | Deposit date: | 2010-06-14 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of the nucleotide-binding domain of the human ABCB6 transporter and its complexes with nucleotides.
Acta Crystallogr.,Sect.D, 66, 2010
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3E16
 | | X-ray structure of human prostasin in complex with Benzoxazole warhead peptidomimic, lysine in P3 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Prostasin, ... | | Authors: | Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A. | | Deposit date: | 2008-08-01 | | Release date: | 2008-09-09 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Bioorg.Med.Chem.Lett., 18, 2008
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4ETB
 | | lysozyme, room temperature, 200 kGy dose | | Descriptor: | CHLORIDE ION, Lysozyme C | | Authors: | Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I. | | Deposit date: | 2012-04-24 | | Release date: | 2012-06-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.908 Å) | | Cite: | High-resolution protein structure determination by serial femtosecond crystallography.
Science, 337, 2012
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