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PDB: 37 results

3CCW
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Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Descriptor: (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Authors:Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD0
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Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Descriptor: (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Authors:Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD7
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Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Descriptor: (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Authors:Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CDB
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Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Descriptor: (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Authors:Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CDA
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Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors
Descriptor: (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Authors:Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3KJQ
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Caspase 8 with covalent inhibitor
Descriptor: (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-8
Authors:Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
1Z4U
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hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585
Descriptor: (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID, CHLORIDE ION, GLYCEROL, ...
Authors:Pfefferkorn, J.A, Greene, M, Nugent, R, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.
Deposit date:2005-03-16
Release date:2005-06-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid
Bioorg.Med.Chem.Lett., 15, 2005
1YVF
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Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145
Descriptor: (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID, CHLORIDE ION, GLYCEROL, ...
Authors:Pfefferkorn, J.A, Greene, M.L, Nugent, R.A, Gross, R.J, Mitchell, M.A, Finzel, B.C, Harris, M.S, Wells, P.A, Shelly, J.A, Anstadt, R.A, Kilkuskie, R.E, Kopta, L.A, Schwende, F.J.
Deposit date:2005-02-15
Release date:2005-04-19
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.
Bioorg.Med.Chem.Lett., 15, 2005
2XXI
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Crystal structure of 1-((4-(3-(trifluoromethyl)-6,7-dihydropyrano(4,3- c(pyrazol-1(4H)-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.6A resolution.
Descriptor: 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX7
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Crystal structure of 1-(4-(1-pyrrolidinylcarbonyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XXH
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Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution.
Descriptor: 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-10
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX9
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Crystal structure of 1-((2-fluoro-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-06
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
2XX8
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Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P.
Deposit date:2010-11-09
Release date:2011-04-27
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
J.Med.Chem., 54, 2011
1HSK
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CRYSTAL STRUCTURE OF S. AUREUS MURB
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE
Authors:Benson, T.E, Harris, M.S, Choi, G.H, Cialdella, J.I, Herberg, J.T, Martin Jr, J.P, Baldwin, E.T.
Deposit date:2000-12-27
Release date:2001-03-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A structural variation for MurB: X-ray crystal structure of Staphylococcus aureus UDP-N-acetylenolpyruvylglucosamine reductase (MurB).
Biochemistry, 40, 2001
2XHD
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Crystal structure of N-((2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H- inden-2-yl)-2-propanesulfonamide in complex with the ligand binding domain of the human GluA2 receptor
Descriptor: GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE, ...
Authors:Ward, S.E, Harries, M, Aldegheri, L, Andreotti, D, Ballantine, S, Bax, B.D, Harris, A.J, Harker, A.J, Lund, J, Melarange, R, Mingardi, A, Mookherjee, C, Mosley, J, Neve, M, Oliosi, B, Profeta, R, Smith, K.J, Smith, P.W, Spada, S, Thewlis, K.M, Yusaf, S.P.
Deposit date:2010-06-14
Release date:2010-07-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of N-[(2S)-5-(6-Fluoro-3-Pyridinyl)-2,3-Dihydro-1H-Inden-2-Yl]-2-Propanesulfonamide, a Novel Clinical Ampa Receptor Positive Modulator.
J.Med.Chem., 53, 2010
1Q2E
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CELLOBIOHYDROLASE CEL7A WITH LOOP DELETION 245-252 AND BOUND NON-HYDROLYSABLE CELLOTETRAOSE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, EXOCELLOBIOHYDROLASE I, ...
Authors:Stahlberg, J, Harris, M, Jones, T.A.
Deposit date:2003-07-24
Release date:2003-11-25
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Engineering the exo-loop of Trichoderma reesei cellobiohydrolase, Cel7A. A comparison with Phanerochaete chrysosporium Cel7D
J.Mol.Biol., 333, 2003
1Q2B
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CELLOBIOHYDROLASE CEL7A WITH DISULPHIDE BRIDGE ADDED ACROSS EXO-LOOP BY MUTATIONS D241C AND D249C
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, EXOCELLOBIOHYDROLASE I
Authors:Stahlberg, J, Harris, M, Jones, T.A.
Deposit date:2003-07-24
Release date:2003-11-25
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Engineering the exo-loop of Trichoderma reesei cellobiohydrolase, Cel7A. A comparison with Phanerochaete chrysosporium Cel7D.
J.Mol.Biol., 333, 2003
2Q1L
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Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors
Descriptor: (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase
Authors:Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C.
Deposit date:2007-05-24
Release date:2007-07-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
1PGY
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BU of 1pgy by Molmil
Solution structure of the UBA domain in Saccharomyces cerevisiae protein, Swa2p
Descriptor: Swa2p
Authors:Chim, N, Gall, W.E, Xiao, J, Harris, M.P, Graham, T.R, Krezel, A.M.
Deposit date:2003-05-28
Release date:2004-03-23
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of the ubiquitin-binding domain in Swa2p from Saccharomyces cerevisiae.
PROTEINS: STRUCT.,FUNCT.,GENET., 54, 2004
6H8F
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Fragment of the C-terminal domain of the TssA component of the type VI secretion system from Burkholderia cenocepacia
Descriptor: TssA
Authors:Dix, S.R, Owen, H.J, Sun, R, Ahmad, A, Shastri, S, Spiewak, H.L, Mosby, D.J, Harris, M.J, Batters, S.L, Brooker, T.A, Tzokov, S.B, Sedelnikova, S.E, Baker, P.J, Bullough, P.A, Rice, D.W, Thomas, M.S.
Deposit date:2018-08-02
Release date:2018-11-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structural insights into the function of type VI secretion system TssA subunits.
Nat Commun, 9, 2018
6H8E
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Truncated derivative of the C-terminal domain of the TssA component of the type VI secretion system from Burkholderia cenocepacia
Descriptor: Type VI secretion protein ImpA
Authors:Dix, S.R, Owen, H.J, Sun, R, Ahmad, A, Shastri, S, Spiewak, H.L, Mosby, D.J, Harris, M.J, Batters, S.L, Brooker, T.A, Tzokov, S.B, Sedelnikova, S.E, Baker, P.J, Bullough, P.A, Rice, D.W, Thomas, M.S.
Deposit date:2018-08-02
Release date:2018-11-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural insights into the function of type VI secretion system TssA subunits.
Nat Commun, 9, 2018
2R4F
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Substituted Pyrazoles as Hepatselective HMG-COA reductase inhibitors
Descriptor: (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION
Authors:Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C.
Deposit date:2007-08-31
Release date:2008-04-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.
J.Med.Chem., 51, 2008
6HS5
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N-terminal domain including the conserved ImpA_N region of the TssA component of the type VI secretion system from Burkholderia cenocepacia
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, TssA
Authors:Dix, S.R, Owen, H.J, Sun, R, Ahmad, A, Shastri, S, Spiewak, H.L, Mosby, D.J, Harris, M.J, Batters, S.L, Brooker, T.A, Tzokov, S.B, Sedelnikova, S.E, Baker, P.J, Bullough, P.A, Rice, D.W, Thomas, M.S.
Deposit date:2018-09-28
Release date:2018-11-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural insights into the function of type VI secretion system TssA subunits.
Nat Commun, 9, 2018
6HS6
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C-terminal domain of the TssA component of the type VI secretion system from Burkholderia cenocepacia
Descriptor: Type VI secretion protein ImpA
Authors:Dix, S.R, Owen, H.J, Sun, R, Ahmad, A, Shastri, S, Spiewak, H.L, Mosby, D.J, Harris, M.J, Batters, S.L, Brooker, T.A, Tzokov, S.B, Sedelnikova, S.E, Baker, P.J, Bullough, P.A, Rice, D.W, Thomas, M.S.
Deposit date:2018-09-28
Release date:2018-11-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (3.08 Å)
Cite:Structural insights into the function of type VI secretion system TssA subunits.
Nat Commun, 9, 2018
2Q6C
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Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors
Descriptor: (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION
Authors:Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C.
Deposit date:2007-06-04
Release date:2007-07-17
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007

 

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