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PDB: 44 results

3T70
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BU of 3t70 by Molmil
5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase
Descriptor: 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine, Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, ...
Authors:Hampton, S.E, Baragana, B, Schipani, A, Bosch-Navarrete, C, Musso-Buendia, A, Recio, E, Kaiser, M, Whittingham, J.L, Roberts, S.M, Shevtsov, M, Brannigan, J.A, Kahnberg, P, Brun, R, Wilson, K.S, Gonzalez-Pacanowska, D, Johansson, N.G, Gilbert, I.H.
Deposit date:2011-07-29
Release date:2012-08-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
3T64
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5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase
Descriptor: 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine, 5'-(BENZHYDRYLAMINO)-2',5'-DIDEOXYURIDINE, Deoxyuridine 5'-triphosphate nucleotidohydrolase, ...
Authors:Hampton, S.E, Baragana, B, Schipani, A, Bosch-Navarrete, C, Musso-Buendia, A, Recio, E, Kaiser, M, Whittingham, J.L, Roberts, S.M, Shevtsov, M, Brannigan, J.A, Kahnberg, P, Brun, R, Wilson, K.S, Gonzalez-Pacanowska, D, Johansson, N.G, Gilbert, I.H.
Deposit date:2011-07-28
Release date:2012-08-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
3T60
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BU of 3t60 by Molmil
5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase
Descriptor: 2',5'-dideoxy-5'-(tritylamino)uridine, Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, ...
Authors:Hampton, S.E, Baragana, B, Schipani, A, Bosch-Navarrete, C, Musso-Buendia, A, Recio, E, Kaiser, M, Whittingham, J.L, Roberts, S.M, Shevtsov, M, Brannigan, J.A, Kahnberg, P, Brun, R, Wilson, K.S, Gonzalez-Pacanowska, D, Johansson, N.G, Gilbert, I.H.
Deposit date:2011-07-28
Release date:2012-08-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.396 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
8R3I
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BU of 8r3i by Molmil
Proof of concept study of a probe molecule in TbPTR1
Descriptor: ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase, ...
Authors:Dawson, A, GIlbert, I.H, Montagna, S.
Deposit date:2023-11-09
Release date:2024-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Proof of concept study of a probe molecule in TbPTR1
To Be Published
7K98
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Preaminoacylation complex of M. tuberculosis PheRS with cognate precursor tRNA and 5'-O-(N-phenylalanyl)sulfamoyl-adenosine (F-AMS)
Descriptor: 5'-O-(L-phenylalanylsulfamoyl)adenosine, CHLORIDE ION, GLYCEROL, ...
Authors:Michalska, K, Chang, C, Jedrzejczak, R, Wower, J, Baragana, B, Forte, B, Gilbert, I.H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-09-28
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation.
Nucleic Acids Res., 49, 2021
7K9M
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Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and 5'-O-(N-phenylalanyl)sulfamoyl-adenosine
Descriptor: 5'-O-(L-phenylalanylsulfamoyl)adenosine, GLYCEROL, HEXAETHYLENE GLYCOL, ...
Authors:Michalska, K, Chang, C, Jedrzejczak, R, Wower, J, Baragana, B, Forte, B, Gilbert, I.H, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-09-29
Release date:2021-05-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation.
Nucleic Acids Res., 49, 2021
4UWJ
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Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand
Descriptor: 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2014-08-12
Release date:2014-12-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
4UWI
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Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand
Descriptor: 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2014-08-12
Release date:2014-12-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
4EFC
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BU of 4efc by Molmil
Crystal Structure of Adenylosuccinate Lyase from Trypanosoma Brucei, Tb427tmp.160.5560
Descriptor: 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, Adenylosuccinate lyase, ...
Authors:Wernimont, A.K, Loppnau, P, Osman, K.T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Robinson, D.A, Wyatt, P.G, Gilbert, I.H, Fairlamb, A.H, Hui, R, Lin, Y.H, Structural Genomics Consortium (SGC)
Deposit date:2012-03-29
Release date:2013-02-13
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Adenylosuccinate Lyase from Trypanosoma Brucei, Tb427tmp.160.5560
To be Published
9DSX
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BU of 9dsx by Molmil
Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD00107555
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Chang, C, Michalska, K, Forte, B, Baragana, B, Gilbert, I.H, Wower, J, Joachimiak, A.
Deposit date:2024-09-30
Release date:2025-06-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
9DTF
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BU of 9dtf by Molmil
Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD01008876
Descriptor: (5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ...
Authors:Chang, C, Michalska, K, Forte, B, Baragana, B, Gilbert, I.H, Wower, J, Joachimiak, A.
Deposit date:2024-09-30
Release date:2025-06-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
9DRT
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BU of 9drt by Molmil
Crystal structure of the complex of M. tuberculosis PheRS with cognate precursor tRNA and fragment DDD00805735
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, DIMETHYL SULFOXIDE, ...
Authors:Chang, C, Michalska, K, Forte, B, Baragana, B, Gilbert, I.H, Wower, J, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID)
Deposit date:2024-09-26
Release date:2025-06-04
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
9DRV
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BU of 9drv by Molmil
Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-004
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ...
Authors:Gade, P, Chang, C, Forte, B, Wower, J, Gilbert, I.H, Baragana, B, Michalska, K, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID)
Deposit date:2024-09-26
Release date:2025-02-12
Last modified:2025-02-19
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
9DRS
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BU of 9drs by Molmil
Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-116
Descriptor: 1,2-ETHANEDIOL, 1H-benzimidazol-2-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Gade, P, Chang, C, Forte, B, Wower, J, Gilbert, I.H, Baragana, B, Michalska, K, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID)
Deposit date:2024-09-26
Release date:2025-02-12
Last modified:2025-02-19
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Different chemical scaffolds bind to L-phe site in Mycobacterium tuberculosis Phe-tRNA synthetase.
Eur.J.Med.Chem., 287, 2025
3T6Y
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BU of 3t6y by Molmil
5'-Diphenyl Nucleoside Inhibitors of Plasmodium falciparum dUTPase
Descriptor: 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]amino}uridine, Deoxyuridine 5'-triphosphate nucleotidohydrolase, putative, ...
Authors:Hampton, S.E, Baragana, B, Schipani, A, Bosch-Navarrete, C, Musso-Buendia, A, Recio, E, Kaiser, M, Whittingham, J.L, Roberts, S.M, Shevtsov, M, Brannigan, J.A, Kahnberg, P, Brun, R, Wilson, K.S, Gonzalez-Pacanowska, D, Johansson, N.G, Gilbert, I.H.
Deposit date:2011-07-29
Release date:2012-08-29
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Design, synthesis, and evaluation of 5'-diphenyl nucleoside analogues as inhibitors of the Plasmodium falciparum dUTPase.
Chemmedchem, 6, 2011
5AG6
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
Descriptor: (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
Deposit date:2015-01-29
Release date:2015-10-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG5
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CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
Descriptor: (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
Deposit date:2015-01-29
Release date:2015-10-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG7
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BU of 5ag7 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND
Descriptor: GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
Authors:Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
Deposit date:2015-01-29
Release date:2015-10-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AG4
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BU of 5ag4 by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND
Descriptor: (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
Deposit date:2015-01-29
Release date:2015-10-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
5AGE
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BU of 5age by Molmil
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINONE LIGAND
Descriptor: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H.
Deposit date:2015-01-29
Release date:2015-10-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode.
Chemmedchem, 10, 2015
2WWG
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BU of 2wwg by Molmil
Plasmodium falciparum thymidylate kinase in complex with dGMP and ADP
Descriptor: 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ...
Authors:Whittingham, J.L, Carrero-Lerida, J, Brannigan, J.A, Ruiz-Perez, L.M, Silva, A.P, Fogg, M.J, Wilkinson, A.J, Gilbert, I.H, Wilson, K.S, Gonzalez-Pacanowska, D.
Deposit date:2009-10-23
Release date:2010-04-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for the Efficient Phosphorylation of Aztmp and Dgmp by Plasmodium Falciparum Type I Thymidylate Kinase.
Biochem.J., 428, 2010
2WWF
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BU of 2wwf by Molmil
Plasmodium falciparum thymidylate kinase in complex with TMP and ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, SODIUM ION, ...
Authors:Whittingham, J.L, Carrero-Lerida, J, Brannigan, J.A, Ruiz-Perez, L.M, Silva, A.P.G, Fogg, M.J, Wilkinson, A.J, Gilbert, I.H, Wilson, K.S, Gonzalez-Pacanowska, D.
Deposit date:2009-10-23
Release date:2010-04-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural Basis for the Efficient Phosphorylation of Aztmp and Dgmp by Plasmodium Falciparum Type I Thymidylate Kinase.
Biochem.J., 428, 2010
2WWI
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BU of 2wwi by Molmil
Plasmodium falciparum thymidylate kinase in complex with AZTMP and ADP
Descriptor: 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, THYMIDILATE KINASE, ...
Authors:Whittingham, J.L, Carrero-Lerida, J, Brannigan, J.A, Ruiz-Perez, L.M, Silva, A.P.G, Fogg, M.J, Wilkinson, A.J, Gilbert, I.H, Wilson, K.S, Gonzalez-Pacanowska, D.
Deposit date:2009-10-23
Release date:2010-04-21
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Structural Basis for the Efficient Phosphorylation of Aztmp and Dgmp by Plasmodium Falciparum Type I Thymidylate Kinase.
Biochem.J., 428, 2010
6GNV
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BU of 6gnv by Molmil
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a isopropyl methyl indole aryl sulphonamide ligand
Descriptor: GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, ...
Authors:Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2018-05-31
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
6GNH
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BU of 6gnh by Molmil
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and an Azepanyl Phenyl Benzylsulphonamide Ligand
Descriptor: Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA, methyl 4-(azepan-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoate
Authors:Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2018-05-30
Release date:2018-09-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018

 

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