Author results

2W0X
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FACTOR INHIBITING HIF-1 ALPHA WITH PYRIDINE 2,4 DICARBOXYLIC ACID
Descriptor:HYPOXIA-INDUCIBLE FACTOR 1 ALPHA INHIBITOR, FE (II) ION, PYRIDINE-2,4-DICARBOXYLIC ACID, ...
Authors:Conejo-Garcia, A., Lienard, B.M.R., Clifton, I.J., McDonough, M.A., Schofield, C.J.
Deposit date:2008-10-10
Release date:2009-11-24
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
2WA3
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FACTOR INHIBITING HIF-1 ALPHA WITH 2-(3-HYDROXYPHENYL)-2-OXOACETIC ACID
Descriptor:HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, FE (II) ION, 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
Authors:Conejo-Garcia, A., Lienard, B.M.R., Clifton, I.J., McDonough, M.A., Schofield, C.J.
Deposit date:2009-02-02
Release date:2010-04-21
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
2WA4
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FACTOR INHIBITING HIF-1 ALPHA WITH N,3-DIHYDROXYBENZAMIDE
Descriptor:HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, FE (II) ION, N,3-DIHYDROXYBENZAMIDE, ...
Authors:Conejo-Garcia, A., Lienard, B.M.R., Clifton, I.J., McDonough, M.A., Schofield, C.J.
Deposit date:2009-02-02
Release date:2010-04-21
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
3ZM9
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THE MECHANISM OF ALLOSTERIC COUPLING IN CHOLINE KINASE A1 REVEALED BY A RATIONALLY DESIGNED INHIBITOR
Descriptor:CHOLINE KINASE ALPHA, 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium
Authors:Sahun-Roncero, M., Rubio-Ruiz, B., Saladino, G., Conejo-Garcia, A., Espinosa, A., Velazquez-Campoy, A., Gervasio, F.L., Entrena, A., Hurtado-Guerrero, R.
Deposit date:2013-02-06
Release date:2013-02-27
Last modified:2013-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Mechanism of Allosteric Coupling in Choline Kinase A1 Revealed by a Rationally Designed Inhibitor
Angew.Chem.Int.Ed.Engl., 52, 2013
4CG8
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HUMAN CHOLINE KINASE A1 IN COMPLEX WITH COMPOUND 14
Descriptor:CHOLINE KINASE ALPHA, 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, 1-benzyl-4-(dimethylamino)pyridinium
Authors:Rubio-Ruiz, B., Figuerola-Conchas, A., Entrena-Guadix, A., Hurtado-Guerrero, R., Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2014-02-05
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
4CG9
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HUMAN CHOLINE KINASE A1 IN COMPLEX WITH COMPOUND 12
Descriptor:CHOLINE KINASE ALPHA, N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B., Figuerola-Conchas, A., Ramos-Torrecillas, J., Capitan-Canadas, F., Rios-Marco, P., Carrasco, M.P., Gallo, M.A., Espinosa, A., Marco, C., Concepcion, C., Entrena-Guadix, A., Hurtado-Guerrero, R., Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2014-03-12
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
4CGA
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HUMAN CHOLINE KINASE A1 IN COMPLEX WITH COMPOUND 5
Descriptor:CHOLINE KINASE ALPHA, N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B., Figuerola-Conchas, A., Ramos-Torrecillas, J., Capitan-Canadas, F., Rios-Marco, P., Carrasco, M.P., Gallo, M.A., Espinosa, A., Marco, C., Concepcion, C., Entrena-Guadix, A., Hurtado-Guerrero, R., Conejo-Garcia, A.
Deposit date:2013-11-21
Release date:2014-01-15
Last modified:2014-02-05
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
4BR3
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DETERMINATION OF POTENTIAL SCAFFOLDS FOR HUMAN CHOLINE KINASE ALPHA 1 BY CHEMICAL DECONVOLUTION STUDIES
Descriptor:CHOLINE KINASE ALPHA, 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium, 3-benzyladenine, ...
Authors:Sahun-Roncero, M., Rubio-Ruiz, B., Conejo-Garcia, A., Velazquez-Campoy, A., Entrena, A., Hurtado-Guerrero, R.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2015-03-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Determination of Potential Scaffolds for Human Choline Kinase Alpha 1 by Chemical Deconvolution Studies
Chembiochem, 14, 2013
5FUT
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HUMAN CHOLINE KINASE A1 IN COMPLEX WITH COMPOUND 4-(DIMETHYLAMINO)-1-{4-[4-(4-{[4-(PYRROLIDIN- 1-YL)PYRIDINIUM-1-YL]METHYL}PHENYL)BUTYL]BENZYL}PYRIDINIUM (COMPOUND BR25)
Descriptor:CHOLINE KINASE ALPHA, 1,2-ETHANEDIOL, 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
Authors:Serran-Aguilera, L., Denton, H., Rubio-Ruiz, B., Lopez-Gutierrez, B., Entrena, A., Izquierdo, L., Smith, T.K., Conejo-Garcia, A., Hurtado-Guerrero, R.
Deposit date:2016-01-29
Release date:2016-09-21
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Plasmodium Falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Sci.Rep., 6, 2016
4BQW
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH MN(II) AND 2-(4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDO)ACETIC ACID
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
4BQX
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/UN9)
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
4BQY
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH FE(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]ALANINE
Descriptor:EGL NINE HOMOLOG 1, FE (II) ION, (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]amino}propanoic acid
Authors:Chowdhury, R., McDonough, M.A., Yeoh, K.K., Schofield, C.J.
Deposit date:2013-06-03
Release date:2013-06-19
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Selective small molecule probes for the hypoxia inducible factor (HIF) prolyl hydroxylases.
ACS Chem. Biol., 8, 2013
5OX5
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH CCT6, A GSK1278863-RELATED COMPOUND
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine, ...
Authors:Chowdhury, R., Thinnes, C.C., Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5OX6
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH VADADUSTAT
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, Vadadustat, ...
Authors:Chowdhury, R., Zhang, D., Schofield, C.J.
Deposit date:2017-09-06
Release date:2017-10-18
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Chem Sci, 8, 2017
5A3U
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH 6-(5-OXO-4-(1H- 1,2,3-TRIAZOL-1-YL)-2,5-DIHYDRO-1H-PYRAZOL-1-YL)NICOTINIC ACID
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
Authors:Chowdhury, R., Gomez-Perez, V., Schofield, C.J.
Deposit date:2015-06-03
Release date:2015-06-17
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Potent and Selective Triazole-Based Inhibitors of the Hypoxia-Inducible Factor Prolyl-Hydroxylases with Activity in the Murine Brain.
Plos One, 10, 2015
4UWD
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) D315E VARIANT IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/UN9)
Descriptor:EGL NINE HOMOLOG 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Authors:Chowdhury, R., Tarhonskaya, H., Schofield, C.J.
Deposit date:2014-08-11
Release date:2014-08-27
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.721 Å)
Cite:Investigating the Contribution of the Active Site Environment to the Slow Reaction of Hypoxia-Inducible Factor Prolyl Hydroxylase Domain 2 with Oxygen.
Biochem.J., 463, 2014
5L9B
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH 2-OXOGLUTARATE (2OG) AND HIF-1ALPHA CODD (556-574)
Descriptor:Egl nine homolog 1, Hypoxia-inducible factor 1-alpha, MANGANESE (II) ION, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-10
Release date:2016-08-31
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5L9R
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HIF PROLYL HYDROXYLASE 2 (PHD2/ EGLN1) IN COMPLEX WITH N-OXALYLGLYCINE (NOG)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, N-OXALYLGLYCINE, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-10
Release date:2016-08-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LA9
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HIF PROLYL HYDROXYLASE 2 (PHD2-R281C/V314C) CROSS-LINKED TO HIF-1ALPHA NODD-L397C/D412C AND N-OXALYLGLYCINE (NOG) (COMPLEX-2)
Descriptor:Egl nine homolog 1, Hypoxia-inducible factor 1-alpha, MANGANESE (II) ION, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-14
Release date:2016-08-31
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (2.813 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LAS
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HIF PROLYL HYDROXYLASE 2 (PHD2-R281C/P317C/R396T) CROSS-LINKED TO HIF-1ALPHA NODD-L397C/D412C AND N-OXALYLGLYCINE (NOG) (COMPLEX-3)
Descriptor:Egl nine homolog 1, Hypoxia-inducible factor 1-alpha, MANGANESE (II) ION, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-14
Release date:2016-08-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LAT
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) P317R VARIANT IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/UN9)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-15
Release date:2016-08-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LB6
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) R371H VARIANT IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/UN9)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-15
Release date:2016-08-31
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LBB
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) R396T VARIANT IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/UN9)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-15
Release date:2016-08-31
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LBC
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) I280V/R281L/I292V VARIANT IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/FG2216)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, CHLORIDE ION, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-15
Release date:2016-08-31
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (1.816 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
5LBE
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HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) G294E VARIANT IN COMPLEX WITH MN(II) AND N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE (IOX3/FG2216)
Descriptor:Egl nine homolog 1, MANGANESE (II) ION, N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE, ...
Authors:Chowdhury, R., Schofield, C.J.
Deposit date:2016-06-15
Release date:2016-08-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.749 Å)
Cite:Structural basis for oxygen degradation domain selectivity of the HIF prolyl hydroxylases.
Nat Commun, 7, 2016
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