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2WW5
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3D-STRUCTURE OF THE MODULAR AUTOLYSIN LYTC FROM STREPTOCOCCUS PNEUMONIAE AT 1.6 A RESOLUTION
Descriptor:1,4-BETA-N-ACETYLMURAMIDASE, GLYCEROL, CHOLINE ION, ...
Authors:Perez-Dorado, I., Sanles, R., Hermoso, J.A., Gonzalez, A., Garcia, A., Garcia, P., Garcia, J.L., Menendez, M.
Deposit date:2009-10-21
Release date:2010-04-21
Last modified:2011-09-21
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Insights Into Pneumococcal Fratricide from the Crystal Structures of the Modular Killing Factor Lytc.
Nat.Struct.Mol.Biol., 17, 2010
5G1N
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ASPARTATE TRANSCARBAMOYLASE DOMAIN OF HUMAN CAD BOUND TO PALA
Descriptor:CAD PROTEIN, N-(PHOSPHONACETYL)-L-ASPARTIC ACID, 1,2-ETHANEDIOL
Authors:Ruiz-Ramos, A., Grande-Garcia, A., Moreno-Morcillo, M.D., Ramon-Maiques, S.
Deposit date:2016-03-29
Release date:2016-06-22
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
5G1O
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ASPARTATE TRANSCARBAMOYLASE DOMAIN OF HUMAN CAD IN APO FORM
Descriptor:CAD PROTEIN, 1,2-ETHANEDIOL, GLYCEROL
Authors:Ruiz-Ramos, A., Grande-Garcia, A., Moreno-Morcillo, M.D., Ramon-Maiques, S.
Deposit date:2016-03-29
Release date:2016-06-22
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
5G1P
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ASPARTATE TRANSCARBAMOYLASE DOMAIN OF HUMAN CAD BOUND TO CARBAMOYL PHOSPHATE
Descriptor:CAD PROTEIN, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
Authors:Ruiz-Ramos, A., Grande-Garcia, A., Moreno-Morcillo, M.D., Ramon-Maiques, S.
Deposit date:2016-03-29
Release date:2016-06-22
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-Tumoral Drug Pala.
Structure, 24, 2016
5NNN
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ASPARTATE TRANSCARBAMOYLASE FROM CHAETOMIUM THERMOPHILUM CAD-LIKE
Descriptor:ctATC, GLYCEROL
Authors:Moreno-Morcillo, M., Grande-Garcia, A., Ramon-Maiques, S.
Deposit date:2017-04-10
Release date:2017-06-07
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structural Insight into the Core of CAD, the Multifunctional Protein Leading De Novo Pyrimidine Biosynthesis.
Structure, 25, 2017
5NNQ
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ASPARTATE TRANSCARBAMOYLASE FROM CHAETOMIUM THERMOPHILUM CAD-LIKE BOUND TO CARBAMOYL PHOSPHATE
Descriptor:ctATC, GLYCEROL
Authors:Moreno-Morcillo, M., Grande-Garcia, A., Ramon-Maiques, S.
Deposit date:2017-04-10
Release date:2017-06-07
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Structural Insight into the Core of CAD, the Multifunctional Protein Leading De Novo Pyrimidine Biosynthesis.
Structure, 25, 2017
5WCG
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SET AND MYND DOMAIN CONTAINING PROTEIN 2
Descriptor:N-lysine methyltransferase SMYD2, ZINC ION, [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone, ...
Authors:Dong, A., Zeng, H., Walker, J.R., Hutch, A., Seitova, A., Tatlock, J., Kumpf, R., Owen, A., Taylor, A., Casimiro-Garcia, A., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Brown, P.J., Wu, H., Structural Genomics Consortium (SGC)
Deposit date:2017-06-30
Release date:2017-08-02
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:The crystal structure of SMYD2 in complex with compound MTF003
to be published
6CBX
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CRYSTAL STRUCTURE OF HUMAN SET AND MYND DOMAIN CONTAINING PROTEIN 2 WITH MTF1497
Descriptor:N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone, ...
Authors:ZENG, H., DONG, A., Hutchinson, A., Seitova, A., TATLOCK, J., KUMPF, R., OWEN, A., TAYLOR, A., Casimiro-Garcia, A., Bountra, C., Arrowsmith, C.H., Edwards, A.M., BROWN, P.J., WU, H., Structural Genomics Consortium (SGC)
Deposit date:2018-02-05
Release date:2018-03-14
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
to be published
6CBY
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CRYSTAL STRUCTURE OF HUMAN SET AND MYND DOMAIN CONTAINING PROTEIN 2 WITH MTF9975
Descriptor:N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone
Authors:ZENG, H., DONG, A., Hutchinson, A., Seitova, A., TATLOCK, J., KUMPF, R., OWEN, A., TAYLOR, A., Casimiro-Garcia, A., Bountra, C., Arrowsmith, C.H., Edwards, A.M., BROWN, P.J., WU, H., Structural Genomics Consortium (SGC)
Deposit date:2018-02-05
Release date:2018-03-14
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975
to be published
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
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
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
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
5NNL
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INACTIVE DIHYDROOROTASE-LIKE DOMAIN OF CHAETOMIUM THERMOPHILUM CAD-LIKE MULTIFUNCTIONAL PROTEIN
Descriptor:Inactive dihydroorotase-like domain
Authors:Ramon-Maiques, S., Moreno-Morcillo, M., Grande-Garcia, A.
Deposit date:2017-04-10
Release date:2017-06-07
Last modified:2017-06-14
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural Insight into the Core of CAD, the Multifunctional Protein Leading De Novo Pyrimidine Biosynthesis.
Structure, 25, 2017
2JF4
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FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH VALIDOXYLAMINE
Descriptor:PERIPLASMIC TREHALASE, (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL
Authors:Gibson, R.P., Gloster, T.M., Roberts, S., Warren, R.A.J., Storch De Gracia, I., Garcia, A., Chiara, J.L., Davies, G.J.
Deposit date:2007-01-25
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular Basis for Trehalase Inhibition Revealed by the Structure of Trehalase in Complex with Potent Inhibitors.
Angew.Chem.Int.Ed.Engl., 46, 2007
2JG0
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FAMILY 37 TREHALASE FROM ESCHERICHIA COLI IN COMPLEX WITH 1- THIATREHAZOLIN
Descriptor:PERIPLASMIC TREHALASE, N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-YL]-ALPHA-D-GLUCOPYRANOSYLAMINE
Authors:Gibson, R.P., Gloster, T.M., Roberts, S., Warren, R.A.J., Storch De Gracia, I., Garcia, A., Chiara, J.L., Davies, G.J.
Deposit date:2007-02-07
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Molecular Basis for Trehalase Inhibition Revealed by the Structure of Trehalase in Complex with Potent Inhibitors.
Angew.Chem.Int.Ed.Engl., 46, 2007
2JOP
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SOLUTION STRUCTURE OF THE N-TERMINAL EXTRACELLULAR DOMAIN OF THE LYMPHOCYTE RECEPTOR CD5 (CD5 DOMAIN 1)
Descriptor:T-cell surface glycoprotein CD5
Authors:Garza-Garcia, A., Harris, R., Esposito, D., Driscoll, P.C.
Deposit date:2007-03-19
Release date:2008-02-26
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Three-dimensional solution structure and conformational plasticity of the N-terminal scavenger receptor cysteine-rich domain of human CD5
J.Mol.Biol., 378, 2008
2JP0
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SOLUTION STRUCTURE OF THE N-TERMINAL EXTRACEULLULAR DOMAIN OF THE LYMPHOCYTE RECEPTOR CD5 CALCULATED USING INFERENTIAL STRUCTURE DETERMINATION (ISD)
Descriptor:T-cell surface glycoprotein CD5
Authors:Garza-Garcia, A., Harris, R., Esposito, D., Driscoll, P.C., Rieping, W.
Deposit date:2007-04-16
Release date:2008-02-26
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Three-dimensional solution structure and conformational plasticity of the N-terminal scavenger receptor cysteine-rich domain of human CD5
J.Mol.Biol., 378, 2008
2JVE
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SOLUTION STRUCTURE OF THE EXTRACELLULAR DOMAIN OF PROD1, A PROTEIN IMPLICATED IN PROXIMODISTAL IDENTITY DURING AMPHIBIAN LIMB REGENERATION
Descriptor:Prod 1
Authors:Garza-Garcia, A., Harris, R., Esposito, D., Driscoll, P.C.
Deposit date:2007-09-19
Release date:2008-09-30
Last modified:2012-12-19
Method:SOLUTION NMR
Cite:Solution structure and phylogenetics of Prod1, a member of the three-finger protein superfamily implicated in salamander limb regeneration.
Plos One, 4, 2009
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
2W3I
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CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 4,4-DISUBSTITUTED PYRROLIDINE-1,2-DICARBOXAMIDE INHIBITOR 2
Descriptor:COAGULATION FACTOR X, HEAVY CHAIN, LIGHT CHAIN, ...
Authors:Zhang, E., Mochalkin, I., Casimiro-Garcia, A., Van Huis, C.A.
Deposit date:2008-11-12
Release date:2009-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
2W3K
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CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 4,4-DISUBSTITUTED PYRROLIDINE-1,2-DICARBOXAMIDE INHIBITOR 1
Descriptor:COAGULATION FACTOR X, HEAVY CHAIN, LIGHT CHAIN, ...
Authors:Zhang, E., Mochalkin, I., Casimiro-Garcia, A., Van Huis, C.A.
Deposit date:2008-11-12
Release date:2009-04-07
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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