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227D
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A CRYSTALLOGRAPHIC AND SPECTROSCOPIC STUDY OF THE COMPLEX BETWEEN D(CGCGAATTCGCG)2 AND 2,5-BIS(4-GUANYLPHENYL)FURAN, AN ANALOGUE OF BERENIL. STRUCTURAL ORIGINS OF ENHANCED DNA-BINDING AFFINITY
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2,5-BIS(4-GUANYLPHENYL)FURAN
Authors:Laughton, C.A., Tanious, F., Nunn, C.M., Boykin, D.W., Wilson, W.D., Neidle, S.
Deposit date:1995-08-08
Release date:1995-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A crystallographic and spectroscopic study of the complex between d(CGCGAATTCGCG)2 and 2,5-bis(4-guanylphenyl)furan, an analogue of berenil. Structural origins of enhanced DNA-binding affinity.
Biochemistry, 35, 1996
1VJ3
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STRUCTURAL STUDIES ON BIO-ACTIVE COMPOUNDS. CRYSTAL STRUCTURE AND MOLECULAR MODELING STUDIES ON THE PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COFACTOR COMPLEX WITH TAB, A HIGHLY SELECTIVE ANTIFOLATE.
Descriptor:DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
Authors:Cody, V., Galitsky, N., Rak, D., Luft, J.R., Queener, S.F., Laughton, C.A., Malcolm, F.G.
Deposit date:2004-01-13
Release date:2004-01-20
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural studies on bioactive compounds. 30. Crystal structure and molecular modeling studies on the Pneumocystis carinii dihydrofolate reductase cofactor complex with TAB, a highly selective antifolate.
Biochemistry, 39, 2000
1YP6
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VAN DER WAALS INTERACTIONS DOMINATE HYDROPHOBIC ASSOCIATION IN A PROTEIN BINDING SITE OCCLUDED FROM SOLVENT WATER
Descriptor:MAJOR URINARY PROTEIN 1, CADMIUM ION, CHLORIDE ION, ...
Authors:Barratt, E., Bingham, R.J., Warner, D.J., Laughton, C.A., Phillips, S.E.V., Homans, S.W.
Deposit date:2005-01-30
Release date:2005-08-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Van der Waals Interactions Dominate Ligand-Protein Association in a Protein Binding Site Occluded from Solvent Water
J.Am.Chem.Soc., 127, 2005
1YP7
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VAN DER WAALS INTERACTIONS DOMINATE HYDROPHOBIC ASSOCIATION IN A PROTEIN BINDING SITE OCCLUDED FROM SOLVENT WATER
Descriptor:MAJOR URINARY PROTEIN 1, CADMIUM ION
Authors:Barratt, E., Bingham, R.J., Warner, D.J., Laughton, C.A., Phillips, S.E.V., Homans, S.W.
Deposit date:2005-01-30
Release date:2005-08-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Van der Waals Interactions Dominate Ligand-Protein Association in a Protein Binding Site Occluded from Solvent Water
J.Am.Chem.Soc., 127, 2005
1ZND
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STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX
Descriptor:Major Urinary Protein, CADMIUM ION, PENTAN-1-OL
Authors:Malham, R., Johnstone, S., Bingham, R.J., Barratt, E., Phillips, S.E., Laughton, C.A., Homans, S.W.
Deposit date:2005-05-11
Release date:2005-12-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
1ZNE
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STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX
Descriptor:Major Urinary Protein, CADMIUM ION, HEXAN-1-OL
Authors:Malham, R., Johnstone, S., Bingham, R.J., Barratt, E., Phillips, S.E., Laughton, C.A., Homans, S.W.
Deposit date:2005-05-11
Release date:2005-12-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
1ZNG
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STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX
Descriptor:Major Urinary Protein, CADMIUM ION, HEPTAN-1-OL
Authors:Malham, R., Johnstone, S., Bingham, R.J., Barratt, E., Phillips, S.E., Laughton, C.A., Homans, S.W.
Deposit date:2005-05-11
Release date:2005-12-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
1ZNH
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STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX
Descriptor:Major Urinary Protein, CADMIUM ION, OCTAN-1-OL
Authors:Malham, R., Johnstone, S., Bingham, R.J., Barratt, E., Phillips, S.E., Laughton, C.A., Homans, S.W.
Deposit date:2005-05-11
Release date:2005-12-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
1ZNK
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STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX
Descriptor:Major Urinary Protein, CADMIUM ION, NONAN-1-OL
Authors:Malham, R., Johnstone, S., Bingham, R.J., Barratt, E., Phillips, S.E., Laughton, C.A., Homans, S.W.
Deposit date:2005-05-11
Release date:2005-12-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
1ZNL
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STRONG SOLUTE-SOLUTE DISPERSIVE INTERACTIONS IN A PROTEIN-LIGAND COMPLEX
Descriptor:Major Urinary Protein, CADMIUM ION, DECAN-1-OL
Authors:Malham, R., Johnstone, S., Bingham, R.J., Barratt, E., Phillips, S.E., Laughton, C.A., Homans, S.W.
Deposit date:2005-05-11
Release date:2005-12-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
3NOF
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MYCOBACTERIUM TUBERCULOSIS THIOREDOXIN C C40S MUTANT
Descriptor:Thioredoxin TrxC, THIOCYANATE ION
Authors:Hall, G., Emsley, J.
Deposit date:2010-06-25
Release date:2010-11-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Mycobacterium tuberculosis thioredoxin in complex with quinol inhibitor PMX464
Protein Sci., 20, 2011
3O6T
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MYCOBACTERIUM TUBERCULOSIS THIOREDOXIN C C40S MUTANT IN COMPLEX WITH QUINOL INHIBITOR PMX464
Descriptor:Thioredoxin, 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one, TRIETHYLENE GLYCOL
Authors:Hall, G., Emsley, J.
Deposit date:2010-07-29
Release date:2010-11-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of Mycobacterium tuberculosis thioredoxin in complex with quinol inhibitor PMX464
Protein Sci., 20, 2011
3SAY
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CRYSTAL STRUCTURE OF HUMAN GLYCOGEN SYNTHASE KINASE 3 BETA (GSK3B) IN COMPLEX WITH INHIBITOR 142
Descriptor:Glycogen synthase kinase-3 beta, (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, MALONIC ACID, ...
Authors:Mazanetz, M.P., Cheng, R.K.Y., Rowan, F., Laughton, C.A., Barker, J.J., Fischer, P.M.
Deposit date:2011-06-03
Release date:2012-06-13
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2.231 Å)
Cite:Crystal structure of human glycogen synthase kinase 3 beta (GSK3b) in complex with inhibitor 142
To be Published
1KLK
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CRYSTAL STRUCTURE OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE TERNARY COMPLEX WITH PT653 AND NADPH
Descriptor:Dihydrofolate reductase, [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cody, V., Galitsky, N., Luft, J.R., Pangborn, W., Rosowsky, A., Queener, S.F.
Deposit date:2001-12-12
Release date:2002-12-12
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based enzyme inhibitor design: modeling studies and crystal structure analysis of Pneumocystis carinii dihydrofolate reductase ternary complex with PT653 and NADPH.
Acta Crystallogr.,Sect.D, 58, 2002
289D
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TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2
Descriptor:DNA (5'-R(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN
Authors:Trent, J.O., Clark, G.R., Kumar, A., Wilson, W.D., Boykin, D.W., Hall, J.E., Tidwell, R.R., Blagburn, B.L., Neidle, S.
Deposit date:1996-10-10
Release date:1996-12-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Targeting the minor groove of DNA: crystal structures of two complexes between furan derivatives of berenil and the DNA dodecamer d(CGCGAATTCGCG)2.
J.Med.Chem., 39, 1996
298D
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TARGETING THE MINOR GROOVE OF DNA: CRYSTAL STRUCTURES OF TWO COMPLEXES BETWEEN FURAN DERIVATIVES OF BERENIL AND THE DNA DODECAMER D(CGCGAATTCGCG)2
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
Authors:Trent, J.O., Clark, G.R., Kumar, A., Wilson, W.D., Boykin, D.W., Hall, J.E., Tidwell, R.R., Blagburn, B.L., Neidle, S.
Deposit date:1996-10-10
Release date:1996-12-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Targeting the minor groove of DNA: crystal structures of two complexes between furan derivatives of berenil and the DNA dodecamer d(CGCGAATTCGCG)2.
J.Med.Chem., 39, 1996