Author results

4JQ1
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AKR1C2 COMPLEX WITH NAPROXEN
Descriptor:Aldo-keto reductase family 1 member C2, (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ2
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AKR1C2 COMPLEX WITH SULINDAC
Descriptor:Aldo-keto reductase family 1 member C2, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ3
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AKR1C2 COMPLEX WITH ZOMEPIRAC
Descriptor:Aldo-keto reductase family 1 member C2, [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQ4
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AKR1C2 COMPLEX WITH INDOMETHACIN
Descriptor:Aldo-keto reductase family 1 member C2, INDOMETHACIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-19
Release date:2014-04-02
Last modified:2014-10-15
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JQA
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AKR1C2 COMPLEX WITH MEFENAMIC ACID
Descriptor:Aldo-keto reductase family 1 member C2, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-20
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
To be Published
4JTQ
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AKR1C2 COMPLEX WITH FLURBIPROFEN
Descriptor:Aldo-keto reductase family 1 member C2, FLURBIPROFEN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-24
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of NSAID selectivity for the AKR1C family
To be Published
4JTR
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AKR1C2 COMPLEX WITH IBUPROFEN
Descriptor:Aldo-keto reductase family 1 member C2, IBUPROFEN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2013-03-24
Release date:2014-04-02
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structural basis of NSAID selectivity for the AKR1C family
To be Published
4WKQ
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1.85 ANGSTROM STRUCTURE OF EGFR KINASE DOMAIN WITH GEFITINIB
Descriptor:Epidermal growth factor receptor, Gefitinib, SODIUM ION, ...
Authors:Yosaatmadja, Y., Squire, C.J.
Deposit date:2014-10-03
Release date:2014-11-05
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:1.85 angstrom structure of EGFR kinase domain with gefitinib
To Be Published
6C18
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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
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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
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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
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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
5UR1
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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
3R58
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AKR1C3 COMPLEX WITH NAPROXEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-18
Release date:2012-03-28
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R6I
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AKR1C3 COMPLEX WITH MECLOFENAMIC ACID
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-21
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R7M
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AKR1C3 COMPLEX WITH SULINDAC
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-22
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R8G
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AKR1C3 COMPLEX WITH IBUPROFEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-24
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3R8H
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AKR1C3 COMPLEX WITH ZOMEPIRAC
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-24
Release date:2012-05-02
Last modified:2014-11-05
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
3R94
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AKR1C3 COMPLEX WITH FLURBIPROFEN
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid, ...
Authors:Yosaatmadja, Y., Teague, R.M., Flanagan, J.U., Squire, C.J.
Deposit date:2011-03-24
Release date:2012-05-02
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (2.013 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
4WRH
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AKR1C3 COMPLEXED WITH BREAKDOWN PRODUCT OF N-(TERT-BUTYL)-2-(2-CHLORO-4-(((3-MERCAPTO-5-METHYL-4H-1,2,4-TRIAZOL-4-YL)AMINO)METHYL)-6-METHOXYPHENOXY)ACETAMIDE
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide, ...
Authors:Squire, C.J., Flanagan, J.U., Yosaatmadja, Y.
Deposit date:2014-10-24
Release date:2014-11-05
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide trapped in active site of AKR1C3
To Be Published
4ZAU
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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
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
3UG8
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AKR1C3 COMPLEX WITH INDOMETHACIN AT PH 7.5
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, INDOMETHACIN, ...
Authors:Flanagan, J.U., Yosaatmadja, Y., Teague, R.M., Chai, M., Squire, C.J.
Deposit date:2011-11-02
Release date:2012-08-15
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3UGR
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AKR1C3 COMPLEX WITH INDOMETHACIN AT PH 6.8
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, INDOMETHACIN, ...
Authors:Flanagan, J.U., Yosaatmadja, Y., Teague, R.M., Chai, M., Squire, C.J.
Deposit date:2011-11-02
Release date:2012-08-15
Last modified:2014-11-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Plos One, 7, 2012
3UWE
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AKR1C3 COMPLEXED WITH 3-PHENOXYBENZOIC ACID
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-phenoxybenzoic acid, ...
Authors:Jackson, V.J., Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Deposit date:2011-12-01
Release date:2012-04-04
Last modified:2014-03-05
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structure of AKR1C3 with 3-phenoxybenzoic acid bound
Acta Crystallogr.,Sect.F, 68, 2012
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