Author results

6AP8
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CRYSTAL STRUCTURE OF RICE D14 BOUND TO 2-(2-METHYL-3-NITROANILINO)BENZOIC ACID
Descriptor:Strigolactone esterase D14, 2-[(2-methyl-3-nitrophenyl)amino]benzoic acid, GLYCEROL
Authors:Hamiaux, C.
Deposit date:2017-08-17
Release date:2018-03-21
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Inhibition of strigolactone receptors byN-phenylanthranilic acid derivatives: Structural and functional insights.
J. Biol. Chem., 293, 2018
6AP7
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CRYSTAL STRUCTURE OF DAD2 IN COMPLEX WITH 2-(2-METHYL-3-NITROANILINO)BENZOIC ACID
Descriptor:Probable strigolactone esterase DAD2, 2-[(2-methyl-3-nitrophenyl)amino]benzoic acid, GLYCEROL
Authors:Hamiaux, C.
Deposit date:2017-08-17
Release date:2018-03-21
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Inhibition of strigolactone receptors byN-phenylanthranilic acid derivatives: Structural and functional insights.
J. Biol. Chem., 293, 2018
6AP6
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CRYSTAL STRUCTURE OF DAD2 IN COMPLEX WITH TOLFENAMIC ACID
Descriptor:Probable strigolactone esterase DAD2, 2-[(3-chloro-2-methylphenyl)amino]benzoic acid
Authors:Hamiaux, C.
Deposit date:2017-08-17
Release date:2018-03-21
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Inhibition of strigolactone receptors byN-phenylanthranilic acid derivatives: Structural and functional insights.
J. Biol. Chem., 293, 2018
4M0R
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TRIANTHRANILATE-LIKE ANALOGUE BOUND TO ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD).
Descriptor:Anthranilate phosphoribosyltransferase, 2,6-bis[(2-carboxyphenyl)amino]benzoic acid, GLYCEROL, ...
Authors:Evans, G.L., Baker, E.N., Lott, J.S., TB Structural Genomics Consortium (TBSGC)
Deposit date:2013-08-02
Release date:2014-05-21
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis.
Chembiochem, 15, 2014
4IJ1
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BIANTHRANILATE-LIKE ANALOGUE BOUND TO ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD) IN ABSENCE OF SUBSTRATES.
Descriptor:Anthranilate phosphoribosyltransferase, 2,2'-iminodibenzoic acid, GLYCEROL, ...
Authors:Evans, G.L., Baker, E.N., Lott, J.S., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-12-20
Release date:2013-12-25
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis.
Chembiochem, 15, 2014
4HMN
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH (4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)(MORPHOLINO)METHANONE (24)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone, ...
Authors:Turnbull, A.P., Flanagan, J.U., Atwell, G.J., Heinrich, D.M., Jamieson, S.M.F., Brooke, D.G., Silva, S., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Denny, W.A.
Deposit date:2012-10-18
Release date:2013-11-13
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3).
Bioorg.Med.Chem., 22, 2014
4H7C
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 1-{4-[(2-METHYL-1-PIPERIDINYL)SULFONYL]PHENYL}-2-PYRROLIDINONE
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
Authors:Turnbull, A.P., Heinrich, D., Jamieson, S.M.F., Flanagan, J.U., Silva, S., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Denny, W.A.
Deposit date:2012-09-20
Release date:2013-03-20
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3.
Eur.J.Med.Chem., 62C, 2013
4GKM
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BIANTHRANILATE-LIKE ANALOGUE BOUND IN THE OUTER SITE OF ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD)
Descriptor:Anthranilate phosphoribosyltransferase, ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID, MAGNESIUM ION, ...
Authors:Evans, G.L., Baker, E.N., Lott, J.S., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-08-13
Release date:2013-08-14
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.6683 Å)
Cite:Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis.
Chembiochem, 15, 2014
4GIU
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BIANTHRANILATE-LIKE ANALOGUE BOUND IN INNER SITE OF ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD).
Descriptor:Anthranilate phosphoribosyltransferase, ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID, MAGNESIUM ION, ...
Authors:Evans, G.L., Baker, E.N., Lott, J.S., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-08-09
Release date:2013-08-14
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.667 Å)
Cite:Repurposing the Chemical Scaffold of the Anti-Arthritic Drug Lobenzarit to Target Tryptophan Biosynthesis in Mycobacterium tuberculosis.
Chembiochem, 15, 2014
4FAM
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 3-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)SULFONYL)BENZOIC ACID (17)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid, ...
Authors:Turnbull, A.P., Jamieson, S.M.F., Brooke, D.G., Heinrich, D., Atwell, G.J., Silva, S., Hamilton, E.J., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Flanagan, J.U., Denny, W.A.
Deposit date:2012-05-22
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
4FAL
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 3-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)SULFONYL)-N-METHYLBENZAMIDE (80)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, ...
Authors:Turnbull, A.P., Jamieson, S.M.F., Brooke, D.G., Heinrich, D., Atwell, G.J., Silva, S., Hamilton, E.J., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Flanagan, J.U., Denny, W.A.
Deposit date:2012-05-22
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
4FA3
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CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH (R)-1-(NAPHTHALEN-2-YLSULFONYL)PIPERIDINE-3-CARBOXYLIC ACID (86)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, ...
Authors:Turnbull, A.P., Jamieson, S.M.F., Brooke, D.G., Heinrich, D., Atwell, G.J., Silva, S., Hamilton, E.J., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Flanagan, J.U., Denny, W.A.
Deposit date:2012-05-21
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
4BZV
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THE SOLUTION STRUCTURE OF THE MLN 944-D(TACGCGTA)2 COMPLEX
Descriptor:DNA, 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
Authors:Serobian, A., Thomas, D.S., Ball, G.E., Denny, W.A., Wakelin, L.P.G.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2014-09-03
Method:SOLUTION NMR
Cite:The Solution Structure of Bis(Phenazine-1-Carboxamide)-DNA Complexes: Mln 944 Binding Corrected and Extended.
Biopolymers, 101, 2014
4BZU
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THE SOLUTION STRUCTURE OF THE MLN 944-D(TATGCATA)2 COMPLEX
Descriptor:DNA, 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
Authors:Serobian, A., Thomas, D.S., Ball, G.E., Denny, W.A., Wakelin, L.P.G.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2014-09-03
Method:SOLUTION NMR
Cite:The Solution Structure of Bis(Phenazine-1-Carboxamide)-DNA Complexes: Mln 944 Binding Corrected and Extended.
Biopolymers, 101, 2014
4BZT
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THE SOLUTION STRUCTURE OF THE MLN 944-D(ATGCAT)2 COMPLEX
Descriptor:DNA, 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
Authors:Serobian, A., Thomas, D.S., Ball, G.E., Denny, W.A., Wakelin, L.P.G.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2014-09-03
Method:SOLUTION NMR
Cite:The Solution Structure of Bis(Phenazine-1-Carboxamide)-DNA Complexes: Mln 944 Binding Corrected and Extended.
Biopolymers, 101, 2014
465D
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STRUCTURE OF THE TOPOISOMERASE II POISON BOUND TO DNA
Descriptor:DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE
Authors:Adams, A., Guss, J.M., Collyer, C.A., Denny, W.A., Wakelin, L.P.
Deposit date:1999-04-14
Release date:1999-08-25
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of the topoisomerase II poison 9-amino-[N-(2-dimethylamino)ethyl]acridine-4-carboxamide bound to the DNA hexanucleotide d(CGTACG)2.
Biochemistry, 38, 1999
452D
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ACRIDINE BINDING TO DNA
Descriptor:DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Thorpe, J.H., Todd, A.K., Cardin, C.J.
Deposit date:1999-02-18
Release date:2003-03-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethlyamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5Br-U)ACG)2 at 1.3-angstrom resolution
J.Med.Chem., 42, 1999
3EQB
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ohren, J.F., Pavlovsky, A., Zhang, E.
Deposit date:2008-09-30
Release date:2008-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Bioorg.Med.Chem.Lett., 18, 2008
3CR0
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WEE1 KINASE COMPLEX WITH INHIBITOR PD259_809
Descriptor:Wee1-like protein kinase, CHLORIDE ION, 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione, ...
Authors:Squire, C.J., Baker, E.N.
Deposit date:2008-04-03
Release date:2009-02-24
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural determinants of Wee1 inhibitor selectivity
To be Published
3CQE
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WEE1 KINASE COMPLEX WITH INHIBITOR PD074291
Descriptor:Wee1-like protein kinase, CHLORIDE ION, 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide, ...
Authors:Squire, C.J., Baker, E.N.
Deposit date:2008-04-02
Release date:2009-02-24
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Determinants of Wee1 Inhibitor Selectivity
To be Published
3BIZ
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WEE1 KINASE COMPLEX WITH INHIBITOR PD331618
Descriptor:Wee1-like protein kinase, CHLORIDE ION, 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2007-12-02
Release date:2007-12-25
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases.
Bioorg.Med.Chem.Lett., 18, 2008
3BI6
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WEE1 KINASE COMPLEX WITH INHIBITOR PD352396
Descriptor:Wee1-like protein kinase, CHLORIDE ION, 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2007-11-29
Release date:2007-12-18
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases.
Bioorg.Med.Chem.Lett., 18, 2008
367D
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1.2 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/5-BROMO-9-AMINO-DACA COMPLEX
Descriptor:5'-D(*CP*GP*(BRU)P*AP*CP*G)-3', 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE, BROMIDE ION
Authors:Todd, A.K., Adams, A., Thorpe, J.H., Denny, W.A., Cardin, C.J.
Deposit date:1997-12-19
Release date:2003-03-04
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethlyamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5Br-U)ACG)2 at 1.3-angstrom resolution
J.Med.Chem., 42, 1999
366D
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1.3 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/6-BROMO-9-AMINO-DACA COMPLEX
Descriptor:DNA (5'-D(*CP*GP*(BRU)P*AP*CP*G)-3'), 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE
Authors:Todd, A.K., Adams, A., Thorpe, J.H., Denny, W.A., Cardin, C.J.
Deposit date:1997-12-19
Release date:1999-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethylamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5-BrU)ACG)2 at 1.3-A resolution.
J.Med.Chem., 42, 1999
328D
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STRUCTURE OF A D(CGCGAATTCGCG)2-SN7167 COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE
Authors:Squire, C.J., Clark, G.R., Denny, W.A.
Deposit date:1997-04-15
Release date:1997-04-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Minor groove binding of a bis-quaternary ammonium compound: the crystal structure of SN 7167 bound to d(CGCGAATTCGCG)2.
Nucleic Acids Res., 25, 1997
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