Author results

443D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'/ BENZIMIDAZOLE DERIVATIVE COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, MAGNESIUM ION
Authors:Squire, C.J., Baker, L.J., Clark, G.R., Martin, R.F., White, J.
Deposit date:1999-01-14
Release date:2000-02-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
445D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Squire, C.J., Baker, L.J., Clark, G.R., Martin, R.F., White, J.
Deposit date:1999-01-14
Release date:2000-02-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
447D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Squire, C.J., Baker, L.J., Clark, G.R., Martin, R.F., White, J.
Deposit date:1999-01-18
Release date:2000-03-06
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
449D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Squire, C.J., Baker, L.J., Clark, G.R., Martin, R.F., White, J.
Deposit date:1999-01-20
Release date:2000-02-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
1X8B
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STRUCTURE OF HUMAN WEE1A KINASE: KINASE DOMAIN COMPLEXED WITH INHIBITOR PD0407824
Descriptor:Wee1-like protein kinase, MAGNESIUM ION, 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2004-08-17
Release date:2005-06-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure and inhibition of the human cell cycle checkpoint kinase, Wee1A kinase: an atypical tyrosine kinase with a key role in CDK1 regulation
Structure, 13, 2005
2Z2W
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HUMAN WEE1 KINASE COMPLEXED WITH INHIBITOR PF0335770
Descriptor:Wee1-like protein kinase, CHLORIDE ION, N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE, ...
Authors:Squire, C.J., Baker, E.N.
Deposit date:2007-05-29
Release date:2008-05-06
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Synthesis and Structure-Activity Relationships of 9-Amino-4-(2-chlorophenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones and Related Formamides as Inhibitors of the Wee1 and Chk1 Checkpoint Kinases
To be Published
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
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
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
4DZ5
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W227F ACTIVE SITE MUTANT OF AKR1C3
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1,2-ETHANEDIOL, ...
Authors:Squire, C.J., Yosaatmadja, Y., Flanagan, J.U.
Deposit date:2012-02-29
Release date:2013-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Validating PR-104A binding to AKR1C3
To be Published
4WR3
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Y274F ALANINE RACEMASE FROM E. COLI
Descriptor:Alanine racemase, biosynthetic, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Squire, C.J., Yosaatmadja, Y., Patrick, W.M.
Deposit date:2014-10-23
Release date:2015-11-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Y274F alanine racemase from E. coli
To Be Published
4WRG
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1.9 ANGSTROM STRUCTURE OF EGFR KINASE DOMAIN
Descriptor:Epidermal growth factor receptor, SODIUM ION, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Squire, C.J., Yosaatmadja, Y., Flanagan, J.U., McKeage, M.
Deposit date:2014-10-23
Release date:2014-11-05
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:1.9 angstrom structure of EGFR kinase domain
To Be Published
4XBJ
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Y274F ALANINE RACEMASE FROM E. COLI INHIBITED BY L-ALA-P
Descriptor:Alanine racemase, biosynthetic, {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID, ...
Authors:Squire, C.J., Yosaatmadja, Y., Patrick, W.M.
Deposit date:2014-12-17
Release date:2015-12-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Y274F alanine racemase from E. coli
To Be Published
2IN6
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WEE1 KINASE COMPLEX WITH INHIBITOR PD311839
Descriptor:Wee1-like protein kinase, 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2006-10-05
Release date:2007-09-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Eur.J.Med.Chem., 43, 2008
2IO6
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WEE1 KINASE COMPLEXED WITH INHIBITOR PD330961
Descriptor:Wee1-like protein kinase, 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2006-10-10
Release date:2007-09-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Eur.J.Med.Chem., 43, 2008
442D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, MAGNESIUM ION
Authors:Clark, G.R., Squire, C.J., Martin, R.F., White, J.
Deposit date:1999-01-14
Release date:2000-02-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
444D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Clark, G.R., Squire, C.J., Martin, R.F., White, J.
Deposit date:1999-01-14
Release date:2000-02-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
448D
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5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Clark, G.R., Squire, C.J., Martin, R.F., White, J.
Deposit date:1999-01-20
Release date:2000-02-02
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design.
Nucleic Acids Res., 28, 2000
4WUN
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STRUCTURE OF FGFR1 IN COMPLEX WITH AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) AT 1.65 ANGSTROM
Descriptor:Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
Authors:Squire, C.J., Yosaatmadja, C.J.
Deposit date:2014-11-02
Release date:2014-11-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:The 1.65 angstrom resolution structure of the complex of AZD4547 with the kinase domain of FGFR1 displays exquisite molecular recognition.
Acta Crystallogr.,Sect.D, 71, 2015
1QV4
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B-DNA DODECAMER CGTGAATTCACG COMPLEXED WITH MINOR GROOVE BINDER METHYLPROAMINE
Descriptor:5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Squire, C.J., Clark, G.R.
Deposit date:2003-08-26
Release date:2004-09-07
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:In vitro studies with methylproamine: a potent new radioprotector.
Cancer Res., 64, 2004
1QV8
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B-DNA DODECAMER D(CGCGAATTCGCG)2 COMPLEXED WITH PROAMINE
Descriptor:5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Squire, C.J., Clark, G.R.
Deposit date:2003-08-27
Release date:2004-09-07
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:In vitro studies with methylproamine: a potent new radioprotector.
Cancer Res., 64, 2004
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
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
3R43
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AKR1C3 COMPLEXED WITH MEFENAMIC ACID
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, ...
Authors:Squire, C.J., Teague, R.M., Yosaatmadja, L.
Deposit date:2011-03-17
Release date:2012-03-28
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3UFY
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AKR1C3 COMPLEX WITH R-NAPROXEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, ...
Authors:Squire, C.J., Flanagan, J.U., Yosaatmadja, Y., Teague, R.M., Chai, M.
Deposit date:2011-11-01
Release date:2012-08-15
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
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