4JPE
 
 | | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | | Descriptor: | (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4'-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species.
J.Med.Chem., 56, 2013
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4JOO
 | | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | | Descriptor: | (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-03-18 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species.
J.Med.Chem., 56, 2013
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6OPG
 | | phosphorylated ERK2 with AMP-PNP | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4JP9
 | | Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors | | Descriptor: | (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Spirocyclic beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors: from hit to lowering of cerebrospinal fluid (CSF) amyloid beta in a higher species.
J.Med.Chem., 56, 2013
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4L7H
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | | Descriptor: | 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ... | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4L7J
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4LC7
 | | Aminooxazoline inhibitor of BACE-1 | | Descriptor: | (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4L7G
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) | | Descriptor: | (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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1QJV
 | | Pectin methylesterase PemA from Erwinia chrysanthemi | | Descriptor: | CHLORIDE ION, PECTIN METHYLESTERASE | | Authors: | Jenkins, J, Mayans, O, Smith, D, Worboys, K, Pickersgill, R. | | Deposit date: | 1999-07-05 | | Release date: | 2000-07-14 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Three-Dimensional Structure of Erwinia Chrysanthemi Pectin Methylesterase Reveals a Novel Esterase Active Site
J.Mol.Biol., 305, 2001
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3E61
 | | Crystal structure of a putative transcriptional repressor of ribose operon from Staphylococcus saprophyticus subsp. saprophyticus | | Descriptor: | GLYCEROL, Putative transcriptional repressor of ribose operon | | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Chang, S, Romero, R, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-08-14 | | Release date: | 2008-08-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a putative transcriptional repressor of ribose operon from Staphylococcus saprophyticus subsp. saprophyticus
To be Published
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3E9N
 | | Crystal structure of a putative short-chain dehydrogenase/reductase from Corynebacterium glutamicum | | Descriptor: | PUTATIVE SHORT-CHAIN DEHYDROGENASE/REDUCTASE | | Authors: | Bonanno, J.B, Gilmore, M, Bain, K.T, Hu, S, Romero, R, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-08-22 | | Release date: | 2008-09-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of a putative short-chain dehydrogenase/reductase from Corynebacterium glutamicum
To be Published
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3E3M
 | | Crystal structure of a LacI family transcriptional regulator from Silicibacter pomeroyi | | Descriptor: | Transcriptional regulator, LacI family | | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Iizuka, M, Ozyurt, S, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-08-07 | | Release date: | 2008-08-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of a LacI family transcriptional regulator from Silicibacter pomeroyi
To be Published
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2VIP
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE, ACETATE ION, SULFATE ION, ... | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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2VIW
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2VIV
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2VIQ
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | Descriptor: | 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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3CRN
 | | Crystal structure of response regulator receiver domain protein (CheY-like) from Methanospirillum hungatei JF-1 | | Descriptor: | GLYCEROL, Response regulator receiver domain protein, CheY-like, ... | | Authors: | Hiner, R.L, Toro, R, Patskovsky, Y, Freeman, J, Chang, S, Smith, D, Groshong, C, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-07 | | Release date: | 2008-04-22 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structure of response regulator receiver domain protein (CheY-like) from Methanospirillum hungatei JF-1.
To be Published
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2W6K
 | | The crystal structure at 1.7 A resolution of CobE, a protein from the cobalamin (vitamin B12) biosynthetic pathway | | Descriptor: | COBE, GLYCEROL, SULFATE ION | | Authors: | Vevodova, J, Smith, D, McGoldrick, H, Deery, E, Murzin, A.G, Warren, M.J, Wilson, K.S. | | Deposit date: | 2008-12-18 | | Release date: | 2008-12-30 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Crystal Structure at 1.7 A Resolution of Cobe, a Protein from the Cobalamin (Vitamin B12) Biosynthetic Pathway
To be Published
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3CTD
 | | Crystal structure of a putative AAA family ATPase from Prochlorococcus marinus subsp. pastoris | | Descriptor: | Putative ATPase, AAA family | | Authors: | Bonanno, J.B, Rutter, M, Bain, K.T, Lau, C, Ozyurt, S, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-11 | | Release date: | 2008-04-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a putative AAA family ATPase from Prochlorococcus marinus subsp. pastoris.
To be Published
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3DTD
 | | Crystal structure of invasion associated protein b from bartonella henselae | | Descriptor: | GLYCEROL, Invasion-associated protein B | | Authors: | Patskovsky, Y, Ozyurt, S, Freeman, J, Slocombe, A, Groshong, C, Koss, J, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-07-14 | | Release date: | 2008-09-09 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal Structure of Invasion Associated Protein B from Bartonella Henselae.
To be Published
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2W6L
 | | The crystal structure at 1.7 A resolution of CobE, a protein from the cobalamin (vitamin B12) biosynthetic pathway | | Descriptor: | COBE, GLYCEROL, SULFATE ION | | Authors: | Vevodova, J, Smith, D, McGoldrick, H, Deery, E, Murzin, A.G, Warren, M.J, Wilson, K.S. | | Deposit date: | 2008-12-18 | | Release date: | 2008-12-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | The Crystal Structure at 1.7 A Resolution of Cobe, a Protein from the Cobalamin (Vitamin B12) Biosynthetic Pathway
To be Published
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3E0S
 | | Crystal structure of an uncharacterized protein from Chlorobium tepidum | | Descriptor: | SULFATE ION, uncharacterized protein | | Authors: | Bonanno, J.B, Dickey, M, Bain, K.T, Powell, A, Ozyurt, S, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-07-31 | | Release date: | 2008-08-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal structure of an uncharacterized protein from Chlorobium tepidum
To be Published
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3CZ8
 | | Crystal structure of putative sporulation-specific glycosylase ydhD from Bacillus subtilis | | Descriptor: | GLYCEROL, Putative sporulation-specific glycosylase ydhD | | Authors: | Patskovsky, Y, Romero, R, Rutter, M, Chang, S, Maletic, M, Smith, D, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-28 | | Release date: | 2008-05-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of putative glycosylase ydhD from Bacillus subtilis.
To be Published
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3CS3
 | | Crystal structure of sugar-binding transcriptional regulator (LacI family) from Enterococcus faecalis | | Descriptor: | GLYCEROL, SULFATE ION, Sugar-binding transcriptional regulator, ... | | Authors: | Patskovsky, Y, Romero, R, Freeman, J, Iizuka, M, Groshong, C, Smith, D, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-04-08 | | Release date: | 2008-04-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of sugar-binding transcriptional regulator (LacI family) from Enterococcus faecalis.
To be Published
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3F6C
 | | CRYSTAL STRUCTURE OF N-TERMINAL DOMAIN OF POSITIVE TRANSCRIPTION REGULATOR evgA FROM ESCHERICHIA COLI | | Descriptor: | GLYCEROL, Positive transcription regulator evgA | | Authors: | Patskovsky, Y, Romero, R, Freeman, J, Wu, B, Bain, K, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-11-05 | | Release date: | 2008-11-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | CRYSTAL STRUCTURE OF N-TERMINAL DOMAIN OF POSITIVE TRANSCRIPTION REGULATOR evgA FROM ESCHERICHIA COLI
To be Published
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