302D
 
 | | META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2 | | Descriptor: | 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Clark, G.R, Squire, C.J, Gray, E.J, Leupin, W, Neidle, S. | | Deposit date: | 1996-06-26 | | Release date: | 1997-01-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2.
Nucleic Acids Res., 24, 1996
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303D
 | | META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL OUT' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2 | | Descriptor: | 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | | Authors: | Clark, G.R, Squire, C.J, Gray, E.J, Leupin, W, Neidle, S. | | Deposit date: | 1996-06-26 | | Release date: | 1997-01-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Designer DNA-binding drugs: the crystal structure of a meta-hydroxy analogue of Hoechst 33258 bound to d(CGCGAATTCGCG)2.
Nucleic Acids Res., 24, 1996
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6MW1
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6MVZ
 | | Mle-Phe-Mle-Phe. Linear precursor of pseudoxylallemycin A. | | Descriptor: | Linear precursor of pseudoxylallemycin A, trifluoroacetic acid | | Authors: | Cameron, A.J, Harris, P.W.R, Brimble, M.A, Squire, C.J. | | Deposit date: | 2018-10-29 | | Release date: | 2019-09-11 | | Method: | X-RAY DIFFRACTION (0.83 Å) | | Cite: | Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A.
Org.Biomol.Chem., 17, 2019
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6MW0
 | | Mle-Phe-Mle-D-Phe. Linear tetrapeptide related to pseudoxylallemycin A. | | Descriptor: | METHANOL, Mle-Phe-Mle-D-Phe Linear tetrapeptide related to pseudoxylallemycin A | | Authors: | Cameron, A.J, Harris, P.W.R, Brimble, M.A, Squire, C.J. | | Deposit date: | 2018-10-29 | | Release date: | 2019-09-11 | | Method: | X-RAY DIFFRACTION (0.78 Å) | | Cite: | Investigations of the key macrolactamisation step in the synthesis of cyclic tetrapeptide pseudoxylallemycin A.
Org.Biomol.Chem., 17, 2019
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6MZQ
 | | TAS-120 in reversible binding mode with FGFR1 | | Descriptor: | 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, Fibroblast growth factor receptor 1 | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | 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
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6MZW
 | | TAS-120 covalent complex with FGFR1 | | Descriptor: | 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, Fibroblast growth factor receptor 1, SULFATE ION | | Authors: | Kalyukina, M, Squire, C.J. | | Deposit date: | 2018-11-05 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | 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
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6NVJ
 | | 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
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6NVL
 | | 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
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6NVH
 | | 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
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6MW2
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6NVG
 | | 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
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6NVK
 | | 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
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6NVI
 | | 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
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4JQA
 | | AKR1C2 complex with mefenamic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, Aldo-keto reductase family 1 member C2, ... | | Authors: | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2013-03-20 | | Release date: | 2014-04-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
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4JTQ
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4JQ4
 | | AKR1C2 complex with indomethacin | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, INDOMETHACIN, ... | | Authors: | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2013-03-19 | | Release date: | 2014-04-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
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4JQ2
 | | AKR1C2 complex with sulindac | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, L(+)-TARTARIC ACID, ... | | Authors: | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2013-03-19 | | Release date: | 2014-04-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
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4JTR
 | | AKR1C2 complex with ibuprofen | | Descriptor: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, ... | | Authors: | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2013-03-24 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structural basis of NSAID selectivity for the AKR1C family
To be Published
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4JQ1
 | | AKR1C2 complex with naproxen | | Descriptor: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, ... | | Authors: | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2013-03-19 | | Release date: | 2014-04-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
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4JQ3
 | | AKR1C2 complex with zomepirac | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, L(+)-TARTARIC ACID, ... | | Authors: | Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. | | Deposit date: | 2013-03-19 | | Release date: | 2014-04-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
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6ANN
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6ANM
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6C1B
 | | 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
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6C18
 | | 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
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