1A40
 
 | | PHOSPHATE-BINDING PROTEIN WITH ALA 197 REPLACED WITH TRP | | Descriptor: | PHOSPHATE ION, PHOSPHATE-BINDING PERIPLASMIC PROTEIN PRECURSOR | | Authors: | Ledivina, P.S, Wang, Z, Tsai, A, Koehl, E, Quiocho, F.A. | | Deposit date: | 1998-02-10 | | Release date: | 1999-03-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Dominant role of local dipolar interactions in phosphate binding to a receptor cleft with an electronegative charge surface: equilibrium, kinetic, and crystallographic studies.
Protein Sci., 7, 1998
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2F9U
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | | Deposit date: | 2005-12-06 | | Release date: | 2006-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
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2F9V
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with P1 and P2 cyclopropylalannines | | Descriptor: | (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID, NS3 protease/helicase, ZINC ION, ... | | Authors: | Bogen, S.L, Ruan, S, Liu, R, Agrawal, S, Pichardo, J, Prongay, A, Baroudy, B, Saksena, A, Girijavallabhan, V, Njoroge, F.G. | | Deposit date: | 2005-12-06 | | Release date: | 2007-01-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Depeptidization efforts on P3-P2 a-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity.
Bioorg.Med.Chem.Lett., 16, 2006
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4I12
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | Descriptor: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4I1C
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-03-06 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4I0Z
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | Descriptor: | 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE, 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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4I1H
 | | Structure of Parkin E3 ligase | | Descriptor: | E3 ubiquitin-protein ligase parkin, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases.
Nat Commun, 4, 2013
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4I1F
 | | Structure of Parkin-S223P E3 ligase | | Descriptor: | BARIUM ION, E3 ubiquitin-protein ligase parkin, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-06-19 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structure and function of Parkin E3 ubiquitin ligase reveals aspects of RING and HECT ligases.
Nat Commun, 4, 2013
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4I10
 | | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | | Descriptor: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-19 | | Release date: | 2013-03-06 | | Last modified: | 2013-04-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Bioorg.Med.Chem.Lett., 23, 2013
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5ET0
 | | Crystal structure of Myo3b-ARB2 in complex with Espin1-AR | | Descriptor: | Espin, Myosin-IIIb | | Authors: | Liu, H, Li, J, Liu, W, Zhang, M. | | Deposit date: | 2015-11-17 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Myosin III-mediated cross-linking and stimulation of actin bundling activity of Espin
Elife, 5, 2016
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5ET1
 | | Crystal structure of Myo3b-ARB1 in complex with Espin1-AR | | Descriptor: | Espin, GLYCEROL, Myosin-IIIb | | Authors: | Liu, H, Li, J, liu, W, Zhang, M. | | Deposit date: | 2015-11-17 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Myosin III-mediated cross-linking and stimulation of actin bundling activity of Espin
Elife, 5, 2016
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2A4R
 | | HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | | Descriptor: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | | Authors: | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
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2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
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8JAH
 | | Crystal structure of human CLEC12A C-type lectin domain | | Descriptor: | C-type lectin domain family 12 member A, POTASSIUM ION, SULFATE ION | | Authors: | Lei, Q, Tang, H, Dong, X. | | Deposit date: | 2023-05-06 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Mechanistic insights into the C-type lectin receptor CLEC12A-mediated immune recognition of monosodium urate crystal.
J.Biol.Chem., 300, 2024
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4I6H
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4I6B
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4I6F
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4I5P
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.738 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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5FPT
 | | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3-yl)acetic acid (AT3437) in an alternate binding site. | | Descriptor: | (1-methyl-1H-indol-3-yl)acetic acid, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Pathuri, P, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPY
 | | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 5-bromo-1-methyl-1H-indole-2-carboxylic acid (AT21457) in an alternate binding site. | | Descriptor: | 5-bromo-1-methyl-1H-indole-2-carboxylic acid, SERINE PROTEASE NS3 | | Authors: | Davies, T.G, Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M. | | Deposit date: | 2015-12-03 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5FPS
 | | Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site. | | Descriptor: | 3-AMINOBENZENE-1,2-DICARBOXYLIC ACID, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Williams, P.A. | | Deposit date: | 2015-12-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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