Author results

1CQO
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NMR STRUCTURE OF THE PALINDROMIC DNA DECAMER D(GCGTTAACGC)2
Descriptor:5'-d(*GP*CP*GP*TP*TP*AP*AP*CP*GP*C)-3'
Authors:Smith, J.A., Tsui, V.T., Chazin, W.J., Case, D.A.
Deposit date:1999-08-09
Release date:1999-08-23
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:NMR Structure of the Palindromic DNA Decamer d(GCGTTAACGC)2
To be Published
1DSM
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(-)-DUOCARMYCIN SA COVALENTLY LINKED TO DUPLEX DNA
Descriptor:5'-D(*GP*AP*CP*TP*AP*AP*TP*TP*GP*AP*C)-3', 5'-D(*GP*TP*CP*AP*AP*TP*TP*AP*GP*TP*C)-3', 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
Authors:Smith, J.A., Case, D.A., Chazin, W.J.
Deposit date:1999-03-27
Release date:1999-04-02
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:The structural basis for in situ activation of DNA alkylation by duocarmycin SA
J.Mol.Biol., 300, 2000
3ZSQ
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETIC ACID, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-06-30
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSR
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, CHLORIDE ION, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-06-30
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSV
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETIC ACID, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSW
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, THREONINE, SULFATE ION, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2017-12-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSX
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSY
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETATE ION, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZSZ
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETATE ION, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT0
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT1
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT2
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETATE ION, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT3
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETIC ACID, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-11
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3ZT4
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DRUG DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETIC ACID, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C., Deadman, J.J.
Deposit date:2011-07-01
Release date:2012-07-18
Last modified:2012-08-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design
Plos One, 7, 2012
1DSA
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(+)-DUOCARMYCIN SA COVALENTLY LINKED TO DUPLEX DNA, NMR, 20 STRUCTURES
Descriptor:DNA (5'-D(*GP*AP*CP*TP*AP*AP*TP*TP*GP*AP*C)-3', 5'-D(*GP*TP*CP*AP*AP*TP*TP*AP*GP*TP*C)-3'), 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
Authors:Eis, P.S., Smith, J.A., Case, D.A., Chazin, W.J.
Deposit date:1997-05-08
Release date:1997-08-20
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:High resolution solution structure of a DNA duplex alkylated by the antitumor agent duocarmycin SA.
J.Mol.Biol., 272, 1997
2BVJ
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LIGAND-FREE STRUCTURE OF CYTOCHROME P450 PIKC (CYP107L1)
Descriptor:CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, BETA-MERCAPTOETHANOL, ...
Authors:Sherman, D.H., Li, S., Yermalitskaya, L.V., Kim, Y., Smith, J.A., Waterman, M.R., Podust, L.M.
Deposit date:2005-06-28
Release date:2006-07-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
2C6H
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CRYSTAL STRUCTURE OF YC-17-BOUND CYTOCHROME P450 PIKC (CYP107L1)
Descriptor:CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, ...
Authors:Sherman, D.H., Li, S., Yermalitskaya, L.V., Kim, Y., Smith, J.A., Waterman, M.R., Podust, L.M.
Deposit date:2005-11-09
Release date:2006-07-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
2C7X
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CRYSTAL STRUCTURE OF NARBOMYCIN-BOUND CYTOCHROME P450 PIKC (CYP107L1)
Descriptor:CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, NARBOMYCIN
Authors:Sherman, D.H., Li, S., Yermalitskaya, L.V., Kim, Y., Smith, J.A., Waterman, M.R., Podust, L.M.
Deposit date:2005-11-29
Release date:2006-07-03
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
2K21
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NMR STRUCTURE OF HUMAN KCNE1 IN LMPG MICELLES AT PH 6.0 AND 40 DEGREE C
Descriptor:Potassium voltage-gated channel subfamily E member
Authors:Kang, C., Tian, C., Sonnichsen, F.D., Smith, J.A., Meiler, J., George, A.L., Vanoye, C.G., Sanders, C.R., Kim, H.
Deposit date:2008-03-19
Release date:2008-12-09
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structure of KCNE1 and implications for how it modulates the KCNQ1 potassium channel.
Biochemistry, 47, 2008
3ZSO
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SMALL MOLECULE INHIBITORS OF THE LEDGF SITE OF HIV TYPE 1 INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DESIGN
Descriptor:INTEGRASE, SULFATE ION, ACETIC ACID, ...
Authors:Peat, T.S., Newman, J., Rhodes, D.I., Deadman, J.J., Vandergraaff, N., Le, G., Jones, E.D., Smith, J.A., Coates, J.A.V., Thienthong, N., Dolezal, O., Ryan, J.H., Savage, G.P., Francis, C.L.
Deposit date:2011-06-30
Release date:2012-07-11
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
3NF6
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STRUCTURAL BASIS FOR A NEW MECHANISM OF INHIBITION OF HIV INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DESIGN
Descriptor:Integrase, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Peat, T.S., Newman, J., Deadman, J.J., Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF7
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STRUCTURAL BASIS FOR A NEW MECHANISM OF INHIBITION OF HIV INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DESIGN
Descriptor:Integrase, SULFATE ION, ACETIC ACID, ...
Authors:Peat, T.S., Newman, J., Deadman, J.J., Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF8
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STRUCTURAL BASIS FOR A NEW MECHANISM OF INHIBITION OF HIV INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DESIGN
Descriptor:Integrase, SULFATE ION, 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ...
Authors:Peat, T.S., Newman, J., Deadman, J.J., Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF9
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STRUCTURAL BASIS FOR A NEW MECHANISM OF INHIBITION OF HIV INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DESIGN
Descriptor:Integrase, SULFATE ION, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ...
Authors:Peat, T.S., Newman, J., Deadman, J.J., Rhodes, D.
Deposit date:2010-06-10
Release date:2011-04-27
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NFA
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STRUCTURAL BASIS FOR A NEW MECHANISM OF INHIBITION OF HIV INTEGRASE IDENTIFIED BY FRAGMENT SCREENING AND STRUCTURE BASED DESIGN
Descriptor:Integrase, SULFATE ION, 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ...
Authors:Peat, T.S., Newman, J., Deadman, J.J., Rhodes, D.
Deposit date:2010-06-10
Release date:2011-04-27
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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