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PDB: 76 results

3OX1
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X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D.
Deposit date:2010-09-21
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
3OWH
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X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ...
Authors:Pegan, S.D, Sturdy, M, Mesecar, A.D.
Deposit date:2010-09-18
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
3PNB
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BU of 3pnb by Molmil
Phosphopantetheine Adenylyltransferase from Mycobacterium tuberculosis in complex with coenzyme A
Descriptor: COENZYME A, Phosphopantetheine adenylyltransferase
Authors:Wubben, T.J, Mesecar, A.D.
Deposit date:2010-11-18
Release date:2011-06-22
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structure of Mycobacterium tuberculosisphosphopantetheine adenylyltransferase in complex with the feedback inhibitor CoA reveals only one active-site conformation.
Acta Crystallogr.,Sect.F, 67, 2011
6NV7
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BACE1 in complex with a macrocyclic inhibitor
Descriptor: (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1
Authors:Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
Deposit date:2019-02-04
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.132 Å)
Cite:Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
3OX2
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X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
Descriptor: 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Pegan, S.D, Sturdy, M, Mesecar, A.D.
Deposit date:2010-09-21
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
3OWX
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X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values
Descriptor: 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D.
Deposit date:2010-09-20
Release date:2011-05-25
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
4XMB
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BU of 4xmb by Molmil
Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain
Descriptor: 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide, Kelch-like ECH-associated protein 1
Authors:Luciano, J.P, Ryuzoji, A.F, Mesecar, A.D.
Deposit date:2015-01-14
Release date:2015-09-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.428 Å)
Cite:Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.
Eur.J.Med.Chem., 103, 2015
4YLU
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BU of 4ylu by Molmil
X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor
Descriptor: ACETATE ION, N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide, ORF1a protein
Authors:Tomar, S, Mesecar, A.D.
Deposit date:2015-03-05
Release date:2015-06-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS.
J.Biol.Chem., 290, 2015
4ZRO
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BU of 4zro by Molmil
2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor
Descriptor: 3C-like proteinase, Bounded inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide, DIMETHYL SULFOXIDE
Authors:St John, S.E, Mesecar, A.D.
Deposit date:2015-05-12
Release date:2015-10-14
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.0566 Å)
Cite:X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design.
Bioorg.Med.Chem.Lett., 25, 2015
4YPT
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BU of 4ypt by Molmil
X-ray structural of three tandemly linked domains of nsp3 from murine hepatitis virus at 2.60 Angstroms resolution
Descriptor: GLYCEROL, Replicase polyprotein 1ab, ZINC ION
Authors:Chen, Y, Savinov, S.N, Mielech, A.M, Cao, T, Baker, S.C, Mesecar, A.D.
Deposit date:2015-03-13
Release date:2015-08-26
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.6009 Å)
Cite:X-ray Structural and Functional Studies of the Three Tandemly Linked Domains of Non-structural Protein 3 (nsp3) from Murine Hepatitis Virus Reveal Conserved Functions.
J.Biol.Chem., 290, 2015
3GAM
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BU of 3gam by Molmil
Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Sturdy, M, Pegan, S.D, Maiti, A, Marler, L, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-17
Release date:2009-03-24
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
2QTR
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Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase
Descriptor: NICOTINIC ACID ADENINE DINUCLEOTIDE, Probable nicotinate-nucleotide adenylyltransferase, SULFATE ION
Authors:Sershon, V.C, Santarsiero, B.D, Mesecar, A.D.
Deposit date:2007-08-02
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Kinetic and X-ray structural evidence for negative cooperativity in substrate binding to nicotinate mononucleotide adenylyltransferase (NMAT) from Bacillus anthracis.
J.Mol.Biol., 385, 2009
2QX9
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BU of 2qx9 by Molmil
Crystal Structure of Quinone Reductase II
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D.
Deposit date:2007-08-10
Release date:2008-09-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2.
Biochem.J., 413, 2008
2QTM
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Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase
Descriptor: COBALT (II) ION, GLYCEROL, Nicotinate (Nicotinamide) nucleotide adenylyltransferase
Authors:Sershon, V.C, Santarsiero, B.D, Mesecar, A.D.
Deposit date:2007-08-02
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Kinetic and X-ray structural evidence for negative cooperativity in substrate binding to nicotinate mononucleotide adenylyltransferase (NMAT) from Bacillus anthracis.
J.Mol.Biol., 385, 2009
2QIO
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BU of 2qio by Molmil
X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase from Bacillus Anthracis with Triclosan
Descriptor: Enoyl-(Acyl-carrier-protein) reductase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN
Authors:Klein, G.M, Santarsiero, B.D, Mesecar, A.D.
Deposit date:2007-07-05
Release date:2008-07-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Design and synthesis of aryl ether inhibitors of the Bacillus anthracis enoyl-ACP reductase.
Chemmedchem, 3, 2008
3G5M
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BU of 3g5m by Molmil
Synthesis of Casimiroin and Optimization of Its Quinone Reductase 2 and Aromatase Inhibitory activity
Descriptor: 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Maiti, A, Sturdy, M, Marler, L, Pegan, S.D, Mesecar, A.D, Pezzuto, J.M, Cushman, M.
Deposit date:2009-02-05
Release date:2009-03-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Synthesis of casimiroin and optimization of its quinone reductase 2 and aromatase inhibitory activities.
J.Med.Chem., 52, 2009
2QTN
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BU of 2qtn by Molmil
Crystal Structure of Nicotinate Mononucleotide Adenylyltransferase
Descriptor: GLYCEROL, MAGNESIUM ION, NICOTINATE MONONUCLEOTIDE, ...
Authors:Sershon, V.C, Santarsiero, B.D, Mesecar, A.D.
Deposit date:2007-08-02
Release date:2008-07-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Kinetic and X-ray structural evidence for negative cooperativity in substrate binding to nicotinate mononucleotide adenylyltransferase (NMAT) from Bacillus anthracis.
J.Mol.Biol., 385, 2009
2QX8
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Crystal Structure of Quinone Reductase II
Descriptor: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
Authors:Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D.
Deposit date:2007-08-10
Release date:2008-09-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2.
Biochem.J., 413, 2008
2QX6
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Crystal Structure of Quinone Reductase II
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D.
Deposit date:2007-08-10
Release date:2008-09-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2.
Biochem.J., 413, 2008
2QWX
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BU of 2qwx by Molmil
Crystal Structure of Quinone Reductase II
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D.
Deposit date:2007-08-10
Release date:2008-04-29
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2.
Biochem.J., 413, 2008
2QX4
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Crystal Structure of Quinone Reductase II
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D.
Deposit date:2007-08-10
Release date:2008-09-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2.
Biochem.J., 413, 2008
3MB2
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BU of 3mb2 by Molmil
Kinetic and Structural Characterization of a Heterohexamer 4-Oxalocrotonate Tautomerase from Chloroflexus aurantiacus J-10-fl: Implications for Functional and Structural Diversity in the Tautomerase Superfamily
Descriptor: 4-oxalocrotonate tautomerase family enzyme - alpha subunit, 4-oxalocrotonate tautomerase family enzyme - beta subunit, SULFATE ION
Authors:Burks, E.A, Fleming, C.D, Mesecar, A.D, Whitman, C.P, Pegan, S.D.
Deposit date:2010-03-24
Release date:2010-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Kinetic and structural characterization of a heterohexamer 4-oxalocrotonate tautomerase from Chloroflexus aurantiacus J-10-fl: implications for functional and structural diversity in the tautomerase superfamily
Biochemistry, 49, 2010
3NBK
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Phosphopantetheine Adenylyltransferase from Mycobacterium tuberculosis in complex with 4'-phosphopantetheine
Descriptor: 4'-PHOSPHOPANTETHEINE, NICKEL (II) ION, Phosphopantetheine adenylyltransferase
Authors:Wubben, T.J, Mesecar, A.D.
Deposit date:2010-06-03
Release date:2010-09-15
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Kinetic, thermodynamic, and structural insight into the mechanism of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis.
J.Mol.Biol., 404, 2010
3NBA
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Phosphopantetheine Adenylyltranferase from Mycobacterium tuberculosis in complex with adenosine-5'-[(alpha,beta)-methyleno]triphosphate (AMPCPP)
Descriptor: DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
Authors:Wubben, T.J, Mesecar, A.D.
Deposit date:2010-06-03
Release date:2010-09-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Kinetic, thermodynamic, and structural insight into the mechanism of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis.
J.Mol.Biol., 404, 2010
3NFR
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Casimiroin analog inhibitor of quinone reductase 2
Descriptor: 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ...
Authors:Sturdy, M, Mesecar, A.D, Jermihov, K, Cushman, M, Maiti, A.
Deposit date:2010-06-10
Release date:2012-01-11
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:X-ray Crystallographic Structure Activity Relationship (SAR) of Casimiroin and its Analogs Bound to Human Quinone Reductase 2
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