Author results

5UR1
  • Download 5ur1
  • View 5ur1
Molmil generated image of 5ur1
FGFR1 KINASE DOMAIN COMPLEX WITH SN37333 IN REVERSIBLE BINDING MODE
Descriptor:Fibroblast growth factor receptor 1, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Authors:Yosaatmadja, Y., Paik, W.-K., Smaill, J.B., Squire, C.J.
Deposit date:2017-02-09
Release date:2017-05-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors.
Eur J Med Chem, 135, 2017
6C18
  • Download 6c18
  • View 6c18
Molmil generated image of 6c18
FGFR1 KINASE COMPLEX WITH INHIBITOR SN37115
Descriptor:Fibroblast growth factor receptor 1, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, SULFATE ION
Authors:Yosaatmadja, Y., Smaill, J.B., Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C19
  • Download 6c19
  • View 6c19
Molmil generated image of 6c19
FGFR1 KINASE COMPLEX WITH INHIBITOR SN36985
Descriptor:Fibroblast growth factor receptor 1, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, SULFATE ION
Authors:Yosaatmadja, Y., Smaill, J.B., Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1B
  • Download 6c1b
  • View 6c1b
Molmil generated image of 6c1b
FGFR1 KINASE COMPLEX WITH INHIBITOR SN37118
Descriptor:Fibroblast growth factor receptor 1, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Authors:Yosaatmadja, Y., Smaill, J.B., Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1C
  • Download 6c1c
  • View 6c1c
Molmil generated image of 6c1c
FGFR1 KINASE COMPLEX WITH INHIBITOR SN37116
Descriptor:Fibroblast growth factor receptor 1, 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, SULFATE ION
Authors:Yosaatmadja, Y., Smaill, J.B., Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1O
  • Download 6c1o
  • View 6c1o
Molmil generated image of 6c1o
FGFR1 KINASE DOMAIN COMPLEXED WITH FIIN-1
Descriptor:Fibroblast growth factor receptor 1, N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide, SULFATE ION
Authors:Kalyukina, M., Yosaatmadja, Y., Smaill, J.B., Squire, C.J.
Deposit date:2018-01-05
Release date:2019-01-16
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A new class of FGFR1 inhibitors
To Be Published
2IN6
  • Download 2in6
  • View 2in6
Molmil generated image of 2in6
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
  • Download 2io6
  • View 2io6
Molmil generated image of 2io6
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
3BI6
  • Download 3bi6
  • View 3bi6
Molmil generated image of 3bi6
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
  • Download 3biz
  • View 3biz
Molmil generated image of 3biz
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
4WUN
  • Download 4wun
  • View 4wun
Molmil generated image of 4wun
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
4ZAU
  • Download 4zau
  • View 4zau
Molmil generated image of 4zau
AZD9291 COMPLEX WITH WILD TYPE EGFR
Descriptor:Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Authors:Squire, C.J., Yosaatmadja, Y., Flanagan, J.U., McKeage, M.
Deposit date:2015-04-14
Release date:2015-11-11
Last modified:2015-12-02
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed.
J.Struct.Biol., 192, 2015
5XXH
  • Download 5xxh
  • View 5xxh
Molmil generated image of 5xxh
CRYSTAL STRUCTURE ANALYSIS OF THE CBP
Descriptor:CREB-binding protein, (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ...
Authors:Xiang, Q., Zhang, Y., Wang, C., Song, M.
Deposit date:2017-07-04
Release date:2018-06-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Eur J Med Chem, 147, 2018
6MZQ
  • Download 6mzq
  • View 6mzq
Molmil generated image of 6mzq
TAS-120 IN REVERSIBLE BINDING MODE WITH FGFR1
Descriptor:Fibroblast growth factor receptor 1, 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
Authors:Kalyukina, M., Squire, C.J.
Deposit date:2018-11-05
Release date:2019-01-16
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019
6MZW
  • Download 6mzw
  • View 6mzw
Molmil generated image of 6mzw
TAS-120 COVALENT COMPLEX WITH FGFR1
Descriptor:Fibroblast growth factor receptor 1, 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, SULFATE ION
Authors:Kalyukina, M., Squire, C.J.
Deposit date:2018-11-05
Release date:2019-01-16
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:TAS-120 Cancer Target Binding: Defining Reactivity and Revealing the First Fibroblast Growth Factor Receptor 1 (FGFR1) Irreversible Structure.
ChemMedChem, 14, 2019