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2F2T
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BU of 2f2t by Molmil
Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.7 A resolution with 5-Aminoisoquinoline bound
Descriptor: GLYCEROL, ISOQUINOLIN-5-AMINE, Nucleoside 2-deoxyribosyltransferase, ...
Authors:Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2005-11-17
Release date:2005-11-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
J.Med.Chem., 49, 2006
2F64
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BU of 2f64 by Molmil
Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with 1-METHYLQUINOLIN-2(1H)-ONE bound
Descriptor: 1-METHYLQUINOLIN-2(1H)-ONE, GLYCEROL, Nucleoside 2-deoxyribosyltransferase, ...
Authors:Bosch, J, Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2005-11-28
Release date:2005-12-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase.
J.Med.Chem., 49, 2006
6MES
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BU of 6mes by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 1907)
Descriptor: 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one, GLYCEROL, METHIONINE, ...
Authors:Barros-Alvarez, X, Hol, W.G.J.
Deposit date:2018-09-07
Release date:2019-09-18
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against Trypanosoma brucei
Rsc Med Chem, 2020
3BJE
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BU of 3bje by Molmil
Crystal structure of Trypanosoma brucei nucleoside phosphorylase shows uridine phosphorylase activity
Descriptor: 1-O-phosphono-alpha-D-ribofuranose, CALCIUM ION, Nucleoside phosphorylase, ...
Authors:Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2007-12-03
Release date:2007-12-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:The Crystal Structure and Activity of a Putative Trypanosomal Nucleoside Phosphorylase Reveal It to be a Homodimeric Uridine Phosphorylase
J.Mol.Biol., 396, 2010
1JQY
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BU of 1jqy by Molmil
HEAT-LABILE ENTEROTOXIN B-PENTAMER WITH LIGAND BMSC-0010
Descriptor: (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, HEAT-LABILE ENTEROTOXIN B CHAIN
Authors:Merritt, E.A, Hol, W.G.J.
Deposit date:2001-08-09
Release date:2002-05-08
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002
1JR0
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BU of 1jr0 by Molmil
CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0011
Descriptor: (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE, cholera toxin B subunit
Authors:Merritt, E.A, Hol, W.G.J.
Deposit date:2001-08-09
Release date:2002-05-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Chem.Biol., 9, 2002
3S4O
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BU of 3s4o by Molmil
Protein Tyrosine Phosphatase (putative) from Leishmania major
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Protein tyrosine phosphatase-like protein, THIOSULFATE
Authors:Merritt, E.A, Arakaki, T, Medical Structural Genomics of Pathogenic Protozoa (MSGPP), Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2011-05-19
Release date:2011-06-15
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Protein Tyrosine Phosphatase from Leishmania major
To be Published
6BFA
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BU of 6bfa by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553
Descriptor: 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1
Authors:Merritt, E.A.
Deposit date:2017-10-26
Release date:2017-12-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
1LLR
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BU of 1llr by Molmil
CHOLERA TOXIN B-PENTAMER WITH LIGAND BMSC-0012
Descriptor: 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}-CYCLOBUT-3-ENE-1,2-DIONE, 5-aminocarbonyl-3-nitrophenyl alpha-D-galactopyranoside, CHOLERA TOXIN B SUBUNIT
Authors:Merritt, E.A, Hol, W.G.J.
Deposit date:2002-04-30
Release date:2002-08-14
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Characterization and crystal structure of a high-affinity pentavalent receptor-binding inhibitor for cholera toxin and E. coli heat-labile enterotoxin.
J.Am.Chem.Soc., 124, 2002
5K0T
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BU of 5k0t by Molmil
Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor Chem 1415
Descriptor: 1,2-ETHANEDIOL, 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea, Methionine--tRNA ligase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-05-17
Release date:2016-05-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Brucella melitensis Methionyl-tRNA-Synthetase (MetRS), a Potential Drug Target for Brucellosis.
Plos One, 11, 2016
5K0S
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BU of 5k0s by Molmil
Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor Chem 1312
Descriptor: 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one, Methionine--tRNA ligase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2016-05-17
Release date:2016-05-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Brucella melitensis Methionyl-tRNA-Synthetase (MetRS), a Potential Drug Target for Brucellosis.
Plos One, 11, 2016
3SX9
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BU of 3sx9 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-132
Descriptor: 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
Authors:Larson, E.T, Merritt, E.A.
Deposit date:2011-07-14
Release date:2012-03-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
2PGF
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BU of 2pgf by Molmil
Crystal structure of adenosine deaminase from Plasmodium vivax in complex with adenosine
Descriptor: ACETONITRILE, ADENOSINE, ZINC ION, ...
Authors:Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2007-04-09
Release date:2007-04-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
J.Mol.Biol., 381, 2008
2PGR
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BU of 2pgr by Molmil
Crystal structure of adenosine deaminase from Plasmodium vivax in complex with pentostatin
Descriptor: 2'-DEOXYCOFORMYCIN, ACETONITRILE, ZINC ION, ...
Authors:Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2007-04-10
Release date:2007-04-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
J.Mol.Biol., 381, 2008
2QVN
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BU of 2qvn by Molmil
Crystal structure of adenosine deaminase from Plasmodium vivax in complex with guanosine
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Adenosine deaminase, GUANOSINE
Authors:Larson, E.T, Merritt, E.A, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2007-08-08
Release date:2007-09-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structures of substrate- and inhibitor-bound adenosine deaminase from a human malaria parasite show a dramatic conformational change and shed light on drug selectivity.
J.Mol.Biol., 381, 2008
4ONA
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BU of 4ona by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517
Descriptor: 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
Authors:Merritt, E.A.
Deposit date:2014-01-28
Release date:2014-03-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
ACS Med Chem Lett, 5, 2014
4GGN
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BU of 4ggn by Molmil
Malaria invasion machinery protein complex
Descriptor: Myosin A tail domain interacting protein MTIP, Myosin-A
Authors:Khamrui, S, Turley, S, Bergman, L.W, Hol, W.G.J.
Deposit date:2012-08-06
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:The structure of the D3 domain of Plasmodium falciparum myosin tail interacting protein MTIP in complex with a nanobody.
Mol.Biochem.Parasitol., 190, 2013
3HZR
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BU of 3hzr by Molmil
Tryptophanyl-tRNA synthetase homolog from Entamoeba histolytica
Descriptor: Tryptophanyl-tRNA synthetase
Authors:Arakaki, T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2009-06-24
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structures of three protozoan homologs of tryptophanyl-tRNA synthetase.
Mol.Biochem.Parasitol., 177, 2011
3I05
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BU of 3i05 by Molmil
Tryptophanyl-tRNA synthetase from Trypanosoma brucei
Descriptor: Tryptophanyl-tRNA synthetase
Authors:Arakaki, T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2009-06-24
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structures of three protozoan homologs of tryptophanyl-tRNA synthetase.
Mol.Biochem.Parasitol., 177, 2011
3HV0
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BU of 3hv0 by Molmil
Tryptophanyl-tRNA synthetase from Cryptosporidium parvum
Descriptor: TRYPTOPHAN, Tryptophanyl-tRNA synthetase
Authors:Arakaki, T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2009-06-15
Release date:2009-06-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Crystal structures of three protozoan homologs of tryptophanyl-tRNA synthetase.
Mol.Biochem.Parasitol., 177, 2011
3I7F
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BU of 3i7f by Molmil
Aspartyl tRNA synthetase from Entamoeba histolytica
Descriptor: Aspartyl-tRNA synthetase
Authors:Arakaki, T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2009-07-08
Release date:2009-07-21
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the aspartyl-tRNA synthetase from Entamoeba histolytica.
Mol.Biochem.Parasitol., 169, 2010
4JBV
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BU of 4jbv by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1268
Descriptor: 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
Authors:Merritt, E.A, Larson, E.T.
Deposit date:2013-02-20
Release date:2014-03-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Development of potent and selective Plasmodium falciparum calcium-dependent protein kinase 4 (PfCDPK4) inhibitors that block the transmission of malaria to mosquitoes.
Eur.J.Med.Chem., 74, 2014
4M84
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BU of 4m84 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1455
Descriptor: 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
Authors:Merritt, E.A.
Deposit date:2013-08-12
Release date:2013-10-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
ACS Med Chem Lett, 5, 2014
4WG3
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BU of 4wg3 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610
Descriptor: 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
Authors:Merritt, E.A.
Deposit date:2014-09-17
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610
to be published
4WG4
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BU of 4wg4 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613
Descriptor: 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1
Authors:Merritt, E.A.
Deposit date:2014-09-17
Release date:2014-10-15
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613
to be published

219869

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