6C19
 
 | | 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
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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 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A new class of FGFR1 inhibitors
To Be Published
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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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7UC3
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6MW2
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6MW1
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3DCJ
 | | Crystal structure of glycinamide formyltransferase (PurN) from Mycobacterium tuberculosis in complex with 5-methyl-5,6,7,8-tetrahydrofolic acid derivative | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID, ... | | Authors: | Zhang, Z, Squire, C.J, Baker, E.N. | | Deposit date: | 2008-06-03 | | Release date: | 2009-05-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structures of glycinamide ribonucleotide transformylase (PurN) from Mycobacterium tuberculosis reveal a novel dimer with relevance to drug discovery.
J.Mol.Biol., 389, 2009
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5UQ0
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3FIG
 | | Crystal Structure of Leucine-bound LeuA from Mycobacterium tuberculosis | | Descriptor: | 2-isopropylmalate synthase, GLYCEROL, LEUCINE, ... | | Authors: | Koon, N, Squire, C.J, Baker, E.N. | | Deposit date: | 2008-12-11 | | Release date: | 2008-12-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of LeuA from Mycobacterium tuberculosis, a key enzyme in leucine biosynthesis.
Proc.Natl.Acad.Sci.USA, 101, 2004
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5TTD
 | | Minor pilin FctB from S. pyogenes with engineered intramolecular isopeptide bond | | Descriptor: | FORMIC ACID, Maltose-binding periplasmic protein,Pilin isopeptide linkage domain protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Young, P.G, Kwon, H, Squire, C.J, Baker, E.N. | | Deposit date: | 2016-11-02 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Engineering a Lys-Asn isopeptide bond into an immunoglobulin-like protein domain enhances its stability.
Sci Rep, 7, 2017
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3DA8
 | | Crystal structure of PurN from Mycobacterium tuberculosis | | Descriptor: | BETA-MERCAPTOETHANOL, IODIDE ION, MAGNESIUM ION, ... | | Authors: | Zhang, Z, Squire, C.J, Baker, E.N. | | Deposit date: | 2008-05-28 | | Release date: | 2009-05-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of glycinamide ribonucleotide transformylase (PurN) from Mycobacterium tuberculosis reveal a novel dimer with relevance to drug discovery.
J.Mol.Biol., 389, 2009
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3D8V
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5TCV
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5TCW
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6ANM
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3D98
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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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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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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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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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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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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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