4ITX
 
 | | P113S mutant of E. coli Cystathionine beta-lyase MetC inhibited by reaction with L-Ala-P | | Descriptor: | CALCIUM ION, Cystathionine beta-lyase MetC, {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID | | Authors: | Squire, C.J, Yosaatmadja, Y, Soo, V.W.C, Patrick, W.M. | | Deposit date: | 2013-01-19 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes.
J.Biol.Chem., 291, 2016
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3BI6
 | | 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
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3BIZ
 | | 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
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3UFY
 | | AKR1C3 complex with R-naproxen | | Descriptor: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | | 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: | 2023-11-01 | | 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
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4WKQ
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8G8P
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8DJ2
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8EVN
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8EVO
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1SR9
 | | Crystal Structure of LeuA from Mycobacterium tuberculosis | | Descriptor: | 2-isopropylmalate synthase, 3-METHYL-2-OXOBUTANOIC ACID, CHLORIDE ION, ... | | Authors: | Koon, N, Squire, C.J, Baker, E.N. | | Deposit date: | 2004-03-22 | | Release date: | 2004-05-18 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2 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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7ULD
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7ULF
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7ULE
 | | F420-1/GDP complex of F420-gamma glutamyl ligase (CofE) from Archaeoglobus fulgidus | | Descriptor: | (2~{S})-2-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid, Coenzyme F420:L-glutamate ligase, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Bashiri, G, Squire, C.J. | | Deposit date: | 2022-04-04 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A Universal Mechanism for Poly-glutamylation
To Be Published
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1O0K
 | | Structure of the First Parallel DNA Quadruplex-drug Complex | | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*T)-3', DAUNOMYCIN, SODIUM ION | | Authors: | Clark, G.R, Pytel, P.D, Squire, C.J, Neidle, S. | | Deposit date: | 2003-02-22 | | Release date: | 2003-04-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structure of the First Parallel DNA Quadruplex-drug Complex
J.Am.Chem.Soc., 125, 2003
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4MKM
 | | Repeat domains 1 & 2 of Clostridium perfringens Cpe0147 | | Descriptor: | CALCIUM ION, Putative surface anchored protein | | Authors: | Kwon, H, Squire, C.J, Young, P.G, Baker, E.N. | | Deposit date: | 2013-09-05 | | Release date: | 2013-12-04 | | Last modified: | 2014-02-12 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Autocatalytically generated Thr-Gln ester bond cross-links stabilize the repetitive Ig-domain shaft of a bacterial cell surface adhesin.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4NI6
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6MW1
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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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6MW2
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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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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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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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