2VU3
 
 | | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | | Descriptor: | 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | | Deposit date: | 2008-05-20 | | Release date: | 2008-08-05 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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3I59
 | | Crystal structure of MtbCRP in complex with N6-cAMP | | Descriptor: | (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate, (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate, CHLORIDE ION, ... | | Authors: | Reddy, M.C, Palaninathan, S.K, Bruning, J.B, Thurman, C, Smith, D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2009-07-03 | | Release date: | 2009-09-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structural Insights into the Mechanism of the Allosteric Transitions of Mycobacterium tuberculosis cAMP Receptor Protein.
J.Biol.Chem., 284, 2009
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4N00
 | | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | | Descriptor: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-09-30 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system.
J.Med.Chem., 57, 2014
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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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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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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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3FVD
 | | Crystal structure of a member of enolase superfamily from ROSEOVARIUS NUBINHIBENS ISM complexed with magnesium | | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme | | Authors: | Malashkevich, V.N, 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: | 2009-01-15 | | Release date: | 2009-01-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of a member of enolase superfamily from ROSEOVARIUS NUBINHIBENS ISM complexed with magnesium
to be published
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3G12
 | | Crystal structure of a putative lactoylglutathione lyase from Bdellovibrio bacteriovorus | | Descriptor: | Putative lactoylglutathione lyase, SULFATE ION | | Authors: | Patskovsky, Y, Madegowda, M, Gilmore, M, Chang, S, Maletic, M, Smith, D, Sauder, J.M, Burley, S.K, Swaminathan, S, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2009-01-29 | | Release date: | 2009-02-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Crystal structure of a putative lactoylglutathione lyase from Bdellovibrio bacteriovorus
To be Published
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3I54
 | | Crystal structure of MtbCRP in complex with cAMP | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Transcriptional regulator, Crp/Fnr family | | Authors: | Reddy, M.C, Palaninathan, S.K, Bruning, J.B, Thurman, C, Smith, D, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2009-07-03 | | Release date: | 2009-09-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into the Mechanism of the Allosteric Transitions of Mycobacterium tuberculosis cAMP Receptor Protein.
J.Biol.Chem., 284, 2009
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3B40
 | | Crystal structure of the probable dipeptidase PvdM from Pseudomonas aeruginosa | | Descriptor: | CADMIUM ION, CALCIUM ION, MAGNESIUM ION, ... | | Authors: | Bonanno, J.B, Patskovsky, Y, Dickey, M, Bain, K.T, Mendoza, M, Fong, 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: | 2007-10-23 | | Release date: | 2007-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the probable dipeptidase PvdM from Pseudomonas aeruginosa.
To be Published
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3BJS
 | | Crystal structure of a member of enolase superfamily from Polaromonas sp. JS666 | | Descriptor: | MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme | | Authors: | Patskovsky, Y, Bonanno, J.B, Ozyurt, S, Dickey, M, Sauder, J.M, Reyes, C, Groshong, C, Gheyi, T, Smith, D, Wasserman, S.R, Gerlt, J, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-12-04 | | Release date: | 2007-12-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of a Member of Enolase Superfamily from Polaromonas sp. JS666.
To be Published
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3B5M
 | | Crystal structure of conserved uncharacterized protein from Rhodopirellula baltica | | Descriptor: | SULFATE ION, Uncharacterized protein | | Authors: | Patskovsky, Y, Bonanno, J.B, Sridhar, V, Rutter, M, Powell, A, Maletic, M, Rodgers, R, Wasserman, S, Smith, D, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-10-26 | | Release date: | 2007-11-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Crystal Structure of Conserved Uncharacterized Protein from Rhodopirellula baltica.
To be Published
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3BHW
 | | Crystal structure of an uncharacterized protein from Magnetospirillum magneticum | | Descriptor: | Uncharacterized protein | | Authors: | Bonanno, J.B, Dickey, M, Bain, K.T, Lau, C, 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: | 2007-11-29 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of an uncharacterized protein from Magnetospirillum magneticum.
To be Published
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3BIL
 | | Crystal structure of a probable LacI family transcriptional regulator from Corynebacterium glutamicum | | Descriptor: | Probable LacI-family transcriptional regulator | | Authors: | Bonanno, J.B, Freeman, J, Bain, K.T, Mendoza, 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: | 2007-11-30 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a probable LacI family transcriptional regulator from Corynebacterium glutamicum.
To be Published
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3BGH
 | | Crystal structure of putative neuraminyllactose-binding hemagglutinin homolog from Helicobacter pylori | | Descriptor: | Putative neuraminyllactose-binding hemagglutinin homolog, SULFATE ION | | Authors: | Bonanno, J.B, Dickey, J, Bain, K.T, McKenzie, C, 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: | 2007-11-26 | | Release date: | 2007-12-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of putative neuraminyllactose-binding hemagglutinin homolog from Helicobacter pylori.
To be Published
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3C8T
 | | Crystal structure of fumarate lyase from Mesorhizobium sp. BNC1 | | Descriptor: | Fumarate lyase | | 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: | 2008-02-13 | | Release date: | 2008-03-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of fumarate lyase from Mesorhizobium sp. BNC1.
To be Published
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3BS4
 | | Crystal structure of uncharacterized protein PH0321 from Pyrococcus horikoshii in complex with an unknown peptide | | Descriptor: | Uncharacterized protein PH0321, Unknown peptide | | Authors: | Bonanno, J.B, Freeman, J, 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: | 2007-12-21 | | Release date: | 2008-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of uncharacterized protein PH0321 from Pyrococcus horikoshii in complex with an unknown peptide.
To be Published
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3C97
 | | Crystal structure of the response regulator receiver domain of a signal transduction histidine kinase from Aspergillus oryzae | | Descriptor: | Signal transduction histidine kinase | | 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: | 2008-02-15 | | Release date: | 2008-03-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the response regulator receiver domain of a signal transduction histidine kinase from Aspergillus oryzae.
To be Published
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3BMA
 | | Crystal structure of D-alanyl-lipoteichoic acid synthetase from Streptococcus pneumoniae R6 | | Descriptor: | D-alanyl-lipoteichoic acid synthetase, GLYCEROL, SULFATE ION | | Authors: | Patskovsky, Y, Sridhar, V, Bonanno, J.B, Smith, D, Rutter, M, Iizuka, M, Koss, J, Bain, K, Gheyi, T, Wasserman, S.R, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2007-12-12 | | Release date: | 2007-12-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal Structure of probable D-Alanyl-Lipoteichoic Acid Synthetase from Streptococcus pneumoniae.
To be Published
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3BVC
 | | Crystal structure of uncharacterized protein Ism_01780 from Roseovarius nubinhibens ISM | | Descriptor: | CALCIUM ION, NICKEL (II) ION, Uncharacterized protein Ism_01780 | | Authors: | Patskovsky, Y, Toro, R, Meyer, A.J, Rutter, M, Iizuka, M, Maletic, M, Smith, D, Wasserman, S, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-01-06 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of an uncharacterized protein Ism_01780 from Roseovarius nubinhibens.
To be Published
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3C9F
 | | Crystal structure of 5'-nucleotidase from Candida albicans SC5314 | | Descriptor: | 5'-nucleotidase, FORMIC ACID, SODIUM ION, ... | | Authors: | Patskovsky, Y, Romero, R, Gilmore, M, Eberle, M, Bain, K, 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: | 2008-02-15 | | Release date: | 2008-02-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of 5'-nucleotidase from Candida albicans.
To be Published
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3C8C
 | | Crystal structure of Mcp_N and cache domains of methyl-accepting chemotaxis protein from Vibrio cholerae | | Descriptor: | ALANINE, MAGNESIUM ION, Methyl-accepting chemotaxis protein | | Authors: | Patskovsky, Y, Ozyurt, S, Freeman, J, Hu, S, 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: | 2008-02-11 | | Release date: | 2008-02-19 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of Mcp_N and cache N-terminal domains of methyl-accepting chemotaxis protein from Vibrio cholerae.
To be Published
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3CBW
 | | Crystal structure of the YdhT protein from Bacillus subtilis | | Descriptor: | CITRIC ACID, YdhT protein | | Authors: | Bonanno, J.B, Rutter, M, Bain, K.T, Iizuka, M, 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: | 2008-02-23 | | Release date: | 2008-03-11 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.269 Å) | | Cite: | Crystal structure of the YdhT protein from Bacillus subtilis.
To be Published
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3CDX
 | | Crystal structure of succinylglutamatedesuccinylase/aspartoacylase from Rhodobacter sphaeroides | | Descriptor: | CALCIUM ION, Succinylglutamatedesuccinylase/aspartoacylase | | Authors: | Bonanno, J.B, Rutter, M, Bain, K.T, Iizuka, M, Patterson, 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: | 2008-02-27 | | Release date: | 2008-03-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of succinylglutamatedesuccinylase/aspartoacylase from Rhodobacter sphaeroides.
To be Published
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