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5UR1
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BU of 5ur1 by Molmil
FGFR1 kinase domain complex with SN37333 in reversible binding mode
Descriptor: 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, Fibroblast growth factor receptor 1
Authors:Yosaatmadja, Y, Paik, W.-K, Smaill, J.B, Squire, C.J.
Deposit date:2017-02-09
Release date:2017-05-31
Last modified:2023-10-04
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
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BU of 6c18 by Molmil
FGFR1 kinase complex with inhibitor SN37115
Descriptor: 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, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1C
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BU of 6c1c by Molmil
FGFR1 kinase complex with inhibitor SN37116
Descriptor: 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, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C19
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BU of 6c19 by Molmil
FGFR1 kinase complex with inhibitor SN36985
Descriptor: 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, Fibroblast growth factor receptor 1, SULFATE ION
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6C1O
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BU of 6c1o by Molmil
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
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:A new class of FGFR1 inhibitors
To Be Published
6C1B
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BU of 6c1b by Molmil
FGFR1 kinase complex with inhibitor SN37118
Descriptor: 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, Fibroblast growth factor receptor 1
Authors:Yosaatmadja, Y, Smaill, J.B, Squire, C.J.
Deposit date:2018-01-04
Release date:2019-01-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
6NVH
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BU of 6nvh by Molmil
FGFR4 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide
Descriptor: Fibroblast growth factor receptor 4, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide, SULFATE ION
Authors:Lin, X, Smaill, J.B, Squire, C.J.
Deposit date:2019-02-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
6NVJ
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BU of 6nvj by Molmil
FGFR4 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-fluorophenyl)acrylamide
Descriptor: Fibroblast growth factor receptor 4, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide, SULFATE ION
Authors:Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y.
Deposit date:2019-02-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
6NVL
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BU of 6nvl by Molmil
FGFR1 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide
Descriptor: Fibroblast growth factor receptor 1, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide, SULFATE ION
Authors:Lin, X, Smaill, J.B, Squire, C.J.
Deposit date:2019-02-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
6NVG
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BU of 6nvg by Molmil
FGFR4 complex with N-(3,5-dichloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)phenyl)acrylamide
Descriptor: Fibroblast growth factor receptor 4, N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide, SULFATE ION
Authors:Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y.
Deposit date:2019-02-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
6NVK
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BU of 6nvk by Molmil
FGFR4 complex with BLU-554, N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide
Descriptor: Fibroblast growth factor receptor 4, N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide, SULFATE ION
Authors:Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y.
Deposit date:2019-02-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
6NVI
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BU of 6nvi by Molmil
FGFR4 complex with N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide
Descriptor: Fibroblast growth factor receptor 4, N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide, SULFATE ION
Authors:Lin, X, Smaill, J.B, Squire, C.J, Yosaatmadja, Y.
Deposit date:2019-02-05
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.117 Å)
Cite:Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
2IO6
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BU of 2io6 by Molmil
Wee1 kinase complexed with inhibitor PD330961
Descriptor: 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, Wee1-like protein kinase
Authors:Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N.
Deposit date:2006-10-10
Release date:2007-09-18
Last modified:2023-08-30
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
2IN6
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BU of 2in6 by Molmil
Wee1 kinase complex with inhibitor PD311839
Descriptor: 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID, Wee1-like protein kinase
Authors:Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N.
Deposit date:2006-10-05
Release date:2007-09-18
Last modified:2023-08-30
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
3BI6
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BU of 3bi6 by Molmil
Wee1 kinase complex with inhibitor PD352396
Descriptor: 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide, CHLORIDE ION, Wee1-like protein kinase
Authors:Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N.
Deposit date:2007-11-29
Release date:2007-12-18
Last modified:2023-11-01
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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BU of 3biz by Molmil
Wee1 kinase complex with inhibitor PD331618
Descriptor: 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, CHLORIDE ION, Wee1-like protein kinase
Authors:Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N.
Deposit date:2007-12-02
Release date:2007-12-25
Last modified:2023-11-01
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
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BU of 4wun by Molmil
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:2023-09-27
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
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BU of 4zau by Molmil
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:2023-09-27
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
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BU of 5xxh by Molmil
Crystal Structure Analysis of the CBP
Descriptor: (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, CREB-binding protein, ...
Authors:Xiang, Q, Zhang, Y, Wang, C, Song, M.
Deposit date:2017-07-04
Release date:2018-06-13
Last modified:2023-11-22
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
7DTZ
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BU of 7dtz by Molmil
FGFR4 complex with a covalent inhibitor
Descriptor: Fibroblast growth factor receptor 4, N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide, SULFATE ION
Authors:Chen, X.J, Dai, S.Y, Chen, Y.H.
Deposit date:2021-01-07
Release date:2021-04-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
7WCX
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BU of 7wcx by Molmil
Crystal structure of FGFR4(V550M) kinase domain with 7v
Descriptor: Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide
Authors:Chen, X.J, Lin, Q.M, Dai, S.Y, Chen, Y.H.
Deposit date:2021-12-20
Release date:2022-03-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.175 Å)
Cite:Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4.
J.Med.Chem., 65, 2022
7WCT
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BU of 7wct by Molmil
Crystal structure of FGFR4 kinase domain with 7v
Descriptor: Fibroblast growth factor receptor 4, GLYCEROL, SULFATE ION, ...
Authors:Chen, X.J, Lin, Q.M, Dai, S.Y, Chen, Y.H.
Deposit date:2021-12-20
Release date:2022-03-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.106 Å)
Cite:Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4.
J.Med.Chem., 65, 2022
7WCW
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BU of 7wcw by Molmil
Crystal structure of FGFR4(V550L) kinase domain with 7v
Descriptor: Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[2-[[5-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoranyl-5-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propanamide
Authors:Chen, X.J, Lin, Q.M, Dai, S.Y, Chen, Y.H.
Deposit date:2021-12-20
Release date:2022-03-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.317 Å)
Cite:Design, Synthesis, and Biological Evaluation of Aminoindazole Derivatives as Highly Selective Covalent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR4.
J.Med.Chem., 65, 2022
7YBX
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BU of 7ybx by Molmil
Crystal structure of FGFR4(V550M) kinase domain with 10z
Descriptor: Fibroblast growth factor receptor 4, SULFATE ION, ~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Authors:Chen, X.J, Lin, Q.M, Chen, Y.H.
Deposit date:2022-06-30
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.233 Å)
Cite:Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022
7YC3
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BU of 7yc3 by Molmil
Crystal structure of FGFR4 kinase domain with 10t
Descriptor: 6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide, Fibroblast growth factor receptor 4, GLYCEROL, ...
Authors:Chen, X.J, Lin, Q.M, Chen, Y.H.
Deposit date:2022-06-30
Release date:2022-11-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.987 Å)
Cite:Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
J.Med.Chem., 65, 2022

 

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