4KE0
 
 | | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Li, V. | | Deposit date: | 2013-04-25 | | Release date: | 2013-07-03 | | Last modified: | 2013-07-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Bioorg.Med.Chem.Lett., 23, 2013
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4E89
 | | Crystal Structure of RnaseH from gammaretrovirus | | Descriptor: | CADMIUM ION, MAGNESIUM ION, RNase H | | Authors: | Kim, J.H, Kim, S.J. | | Deposit date: | 2012-03-19 | | Release date: | 2012-10-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of xenotropic murine leukaemia virus-related virus (XMRV) ribonuclease H
Biosci.Rep., 32, 2012
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4BV5
 | | Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. | | Descriptor: | 4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxamide, APOLIPOPROTEIN(A) | | Authors: | Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W. | | Deposit date: | 2013-06-25 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
To be Published
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4KLZ
 | | Inhibition of Small GTPases by Stabilization of the GDP Complex, a Novel Approach applied to Rit1, a Target for Rheumatoid Arthritis | | Descriptor: | GTP-binding protein Rit1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Shah, D.M, Kobayashi, M, Keizers, P.H, Tuin, A.W, Ab, E, Manning, L, Rzepiela, A.A, Andrews, M, Hoedemaeker, F.J, Siegal, G. | | Deposit date: | 2013-05-07 | | Release date: | 2014-09-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibition of Small GTPases by Stabilization of the GDP Complex, a Novel Approach applied to Rit1, a Target for Rheumatoid Arthritis
To be Published
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4KEL
 | | Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N) | | Descriptor: | Kallikrein-4, Trypsin inhibitor 1 | | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | Deposit date: | 2013-04-25 | | Release date: | 2014-04-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.148 Å) | | Cite: | KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors.
Biochemistry, 58, 2019
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4C3U
 | | Extensive counter-ion interactions with subtilisin in aqueous medium, Cs derivative | | Descriptor: | CALCIUM ION, CESIUM ION, CHLORIDE ION, ... | | Authors: | Cianci, M, Negroni, J, Helliwell, J.R, Halling, P.J. | | Deposit date: | 2013-08-27 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Extensive Counter-Ion Interactions Seen at the Surface of Subtilisin in an Aqueous Medium
Rsc Adv, 2014
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4EB1
 | | Hyperstable in-frame insertion variant of antithrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antithrombin-III | | Authors: | Martinez-Martinez, I, Johnson, D.J.D, Yamasaki, M, Corral, J, Huntington, J.A. | | Deposit date: | 2012-03-23 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Type II antithrombin deficiency caused by a large in-frame insertion: structural, functional and pathological relevance.
J.Thromb.Haemost., 10, 2012
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4J0T
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | 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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4EGP
 | | The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid | | Descriptor: | CHLORIDE ION, Cytochrome P450, GLYCEROL, ... | | Authors: | Zhou, W, Bell, S.G, Yang, W, Zhou, R.M, Tan, A.B.H, Wong, L.-L. | | Deposit date: | 2012-03-31 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Investigation of the substrate range of CYP199A4: modification of the partition between hydroxylation and desaturation activities by substrate and protein engineering
Chemistry, 18, 2012
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4EQ0
 | | Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate p2-NC | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-04-17 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease.
Protein Sci., 21, 2012
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3F3Q
 | | Crystal structure of the oxidised form of thioredoxin 1 from saccharomyces cerevisiae | | Descriptor: | Thioredoxin-1, ZINC ION | | Authors: | Zhang, Y.R, Bao, R, Zhou, C.Z, Chen, Y.X. | | Deposit date: | 2008-10-31 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and kinetic analysis of Saccharomyces cerevisiae thioredoxin Trx1: implications for the catalytic mechanism of GSSG reduced by the thioredoxin system
Biochim.Biophys.Acta, 1794, 2009
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4IYD
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3FA8
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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: | 2017-11-15 | | 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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3F6P
 | | Crystal Structure of unphosphorelated receiver domain of YycF | | Descriptor: | Transcriptional regulatory protein yycF | | Authors: | Zhao, H, Tang, L. | | Deposit date: | 2008-11-06 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Preliminary crystallographic studies of the regulatory domain of response regulator YycF from an essential two-component signal transduction system.
Acta Crystallogr.,Sect.F, 65, 2009
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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: | 2023-11-08 | | 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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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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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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3FEN
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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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4EK1
 | | Crystal Structure of Electron-Spin Labeled Cytochrome P450cam | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Lee, Y.-T, Goodin, D.B. | | Deposit date: | 2012-04-08 | | Release date: | 2012-07-25 | | Last modified: | 2012-08-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Double electron-electron resonance shows cytochrome P450cam undergoes a conformational change in solution upon binding substrate.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3FD7
 | | Crystal structure of Onconase C87A/C104A-ONC | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein P-30, ... | | Authors: | Neumann, P, Schulenburg, C, Arnold, U, Ulbrich-Hofmann, R, Stubbs, M.T. | | Deposit date: | 2008-11-25 | | Release date: | 2009-12-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.531 Å) | | Cite: | Impact of the C-terminal disulfide bond on the folding and stability of onconase.
Chembiochem, 11, 2010
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4B9Q
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3FNS
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